Jiali Gao
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Chemistry
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Chemical Engineering
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Physical Chemistry
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Chemistry
Jiali Gao's Degrees
- PhD Chemistry Stanford University
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(Suggest an Edit or Addition)Jiali Gao's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- CHARMM: The biomolecular simulation program (2009) (6525)
- How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations (2004) (891)
- Quantum mechanical methods for enzyme kinetics. (2003) (600)
- A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations (1998) (403)
- Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry (1996) (399)
- Mechanisms and free energies of enzymatic reactions. (2006) (309)
- Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach (2000) (291)
- Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions. (2006) (281)
- Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions (2020) (269)
- Monte Carlo simulations of the hydration of ammonium and carboxylate ions (1986) (230)
- The Methionine-aromatic Motif Plays a Unique Role in Stabilizing Protein Structure* (2012) (227)
- The quantum coherent mechanism for singlet fission: experiment and theory. (2013) (227)
- An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations. (2005) (220)
- The incorporation of quantum effects in enzyme kinetics modeling. (2002) (196)
- Toward a Molecular Orbital Derived Empirical Potential for Liquid Simulations (1997) (196)
- Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory. (2011) (184)
- The Design of a Next Generation Force Field: The X-POL Potential. (2007) (183)
- Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials (2007) (171)
- Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase. (2003) (163)
- Cis-trans energy difference for the peptide bond in the gas phase and in aqueous solution (1988) (159)
- Absolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentials (1992) (156)
- Combined Quantum Mechanical and Molecular Mechanical Methods (1999) (149)
- Monte Carlo simulations of alkanes in water: hydration numbers and the hydrophobic effect (1985) (147)
- A molecular mechanics force field for NAD+ NADH, and the pyrophosphate groups of nucleotides (1997) (142)
- Theoretical analysis of the rotational barrier of ethane. (2007) (140)
- Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol dehydrogenase (2001) (132)
- Dynamically committed, uncommitted, and quenched states encoded in protein kinase A revealed by NMR spectroscopy (2011) (126)
- Quantum Dynamics of Hydride Transfer in Enzyme Catalysis (2000) (124)
- Specific Reaction Parametrization of the AM1/d Hamiltonian for Phosphoryl Transfer Reactions: H, O, and P Atoms. (2007) (123)
- The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations. (2007) (122)
- A Polarizable Intermolecular Potential Function for Simulation of Liquid Alcohols (1995) (122)
- X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water. (2009) (120)
- Solvent effect on the anomeric equilibrium in D-glucose: a free energy simulation analysis (1991) (117)
- A combined quantum mechanical and molecular mechanical study of the reaction mechanism and alpha-amino acidity in alanine racemase. (2006) (114)
- Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree-Fock Wave Functions with Molecular Mechanics (2004) (111)
- The magnitude of hyperconjugation in ethane: a perspective from ab initio valence bond theory. (2004) (110)
- A combined QM/MM approach to protein--ligand interactions: polarization effects of the HIV-1 protease on selected high affinity inhibitors. (2004) (109)
- Ab initio study of structures and binding energies for anion-water complexes (1986) (101)
- The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field. (2008) (99)
- Cation−π Interactions: An Energy Decomposition Analysis and Its Implication in δ-Opioid Receptor−Ligand Binding (2002) (98)
- Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions (2004) (97)
- A molecular-orbital derived polarization potential for liquid water (1998) (96)
- Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes. (2007) (96)
- Optimization of the Lennard‐Jones parameters for a combined ab initio quantum mechanical and molecular mechanical potential using the 3‐21G basis set (1996) (96)
- An ab initio molecular orbital-valence bond (MOVB) method for simulating chemical reactions in solution (2000) (95)
- Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase. (2005) (93)
- Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces. (2009) (93)
- Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction (1999) (90)
- Simulation of Liquid Amides Using a Polarizable Intermolecular Potential Function (1996) (89)
- Ab initio QM/MM simulations with a molecular orbital‐valence bond (MOVB) method: application to an SN2 reaction in water (2000) (89)
- Energy components of aqueous solution: Insight from hybrid QM/MM simulations using a polarizable solvent model (1997) (84)
- Induced dipole moment and atomic charges based on average electrostatic potentials in aqueous solution (1993) (84)
- A two-dimensional energy surface for a type II SN2 reaction in aqueous solution (1993) (83)
- Monte Carlo Quantum Mechanical-Configuration Interaction and Molecular Mechanics Simulation of Solvent Effects on the n .fwdarw. .pi.* Blue Shift of Acetone (1994) (82)
- An Integrated Path Integral and Free-Energy Perturbation-Umbrella Sampling Method for Computing Kinetic Isotope Effects of Chemical Reactions in Solution and in Enzymes. (2007) (81)
- A priori calculations of pKa's for organic compounds in water. The pKa of ethane (1987) (81)
- The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: formulation and tests of the analytical derivatives (2000) (81)
- Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields (2014) (80)
- Potential of mean force for the isomerization of DMF in aqueous solution: a Monte Carlo QM/MM simulation study (1993) (80)
- A simple electrostatic model for trisilylamine: Theoretical examinations of the n ->sigma* negative hyperconjugation, p pi -> d pi bonding, and stereoelectronic interaction (1999) (79)
- HYBRID AB INITIO QM/MM SIMULATION OF N-METHYLACETAMIDE IN AQUEOUS SOLUTION (1997) (79)
- Experimental and Computational Determination of the Effect of the Cyano Group on Carbon Acidity in Water (1999) (78)
- Quantum mechanical/molecular mechanical simulation study of the mechanism of hairpin ribozyme catalysis. (2008) (76)
- Molecular dynamics simulations of the catalytic pathway of a cysteine protease: a combined QM/MM study of human cathepsin K. (2007) (73)
- Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase. (2007) (73)
- Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method (2004) (72)
- Balancing kinetic and thermodynamic control: the mechanism of carbocation cyclization by squalene cyclase. (2003) (72)
- CXC and CC Chemokines Form Mixed Heterodimers (2008) (70)
- Connecting protein conformational dynamics with catalytic function as illustrated in dihydrofolate reductase. (2013) (69)
- Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects (2003) (66)
- Combined QM/MM study of the opsin shift in bacteriorhodopsin (2002) (66)
- Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions. (2006) (65)
- A priori computation of a solvent-enhanced SN2 reaction profile in water : the Menshutkin reaction (1991) (65)
- Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reaction (2009) (63)
- Walden-Inversion-Enforced Transition-State Stabilization in a Protein Tyrosine Phosphatase (1998) (62)
- Combined QM/MM Simulation Study of the Claisen Rearrangement of Allyl Vinyl Ether in Aqueous Solution (1994) (60)
- All-atom and coarse-grained molecular dynamics simulations of a membrane protein stabilizing polymer. (2011) (59)
- Simulation of the Na + Cl - ion pair in supercritical water (1994) (58)
- Polarization and Charge-Transfer Effects in Lewis Acid-Base Complexes (2001) (57)
- A refinement protocol to determine structure, topology, and depth of insertion of membrane proteins using hybrid solution and solid-state NMR restraints (2009) (56)
- Free Energy Surface, Reaction Paths, and Kinetic Isotope Effect of Short-Chain Acyl-CoA Dehydrogenase (2003) (56)
- Inclusion of Quantum Mechanical Vibrational Energy in Reactive Potentials of Mean Force (2001) (55)
- Combined QM/MM study of the mechanism and kinetic isotope effect of the nucleophilic substitution reaction in haloalkane dehalogenase. (2003) (55)
- Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase. (2003) (55)
- Solvent effects on the nπ* transition of pyrimidine in aqueous solution (1997) (54)
- Hydrophobic and Hydrogen-Bonding Effects on the Rate of Diels−Alder Reactions in Aqueous Solution (1996) (54)
- Role of φ29 connector channel loops in late-stage DNA packaging. (2011) (52)
- Theoretical examination of hexanol-water interfaces (1988) (52)
- Multistate Density Functional Theory for Effective Diabatic Electronic Coupling. (2016) (52)
- Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals. (2005) (51)
- Path Integral Simulations of Proton Transfer Reactions in Aqueous Solution Using Combined QM/MM Potentials. (2006) (51)
- Quantum mechanical tunneling in methylamine dehydrogenase (2001) (51)
- Transition State Stabilization and α-Amino Carbon Acidity in Alanine Racemase (2006) (50)
- AN AUTOMATED PROCEDURE FOR SIMULATING CHEMICAL REACTIONS IN SOLUTION. APPLICATION TO THE DECARBOXYLATION OF 3-CARBOXYBENZISOXAZOLE IN WATER (1995) (50)
- Supercritical hydration of organic compounds. The potential of mean force for benzene dimer in supercritical water (1993) (50)
- Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory. (2009) (49)
- Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory. (2016) (49)
- NMR mapping of protein conformational landscapes using coordinated behavior of chemical shifts upon ligand binding. (2014) (49)
- Aqueous basicity of the carboxylate lone pairs and the carbon-oxygen barrier in acetic acid: a combined quantum and statistical mechanical study (1992) (48)
- On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory. (2008) (48)
- Solvatochromic Shifts of the n → π* Transition of Acetone from Steam Vapor to Ambient Aqueous Solution: A Combined Configuration Interaction QM/MM Simulation Study Incorporating Solvent Polarization. (2007) (48)
- Catalysis by enzyme conformational change as illustrated by orotidine 5'-monophosphate decarboxylase. (2003) (47)
- Electrostatic interactions in the hairpin ribozyme account for the majority of the rate acceleration without chemical participation by nucleobases. (2008) (47)
- Implementation of the bisection sampling method in path integral simulations. (2005) (46)
- Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase. (2005) (46)
- Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water (2008) (45)
- Oxidation increases the strength of the methionine-aromatic interaction (2015) (45)
- Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution (2003) (45)
- Homology Modeling and Molecular Dynamics Simulations of the Mu Opioid Receptor in a Membrane–Aqueous System (2005) (44)
- Dysfunctional conformational dynamics of protein kinase A induced by a lethal mutant of phospholamban hinder phosphorylation (2015) (43)
- Ab initio and crystal structure analysis of like-charged ion pairs (1991) (43)
- Dynamics of an enzymatic substitution reaction in haloalkane dehalogenase. (2004) (42)
- Hybrid QM/MM Simulations Yield the Ground and Excited State pKa Difference: Phenol in Aqueous Solution (1996) (42)
- On the function of pentameric phospholamban: ion channel or storage form? (2009) (42)
- Solvent polarization and kinetic isotope effects in nitroethane deprotonation and implications to the nitroalkane oxidase reaction. (2005) (42)
- Importance of bimolecular interactions in developing empirical potential functions for liquid ammonia (1993) (41)
- Importance of Electronic Delocalization on the C−N Bond Rotation in HCX(NH2) (X = O, NH, CH2, S, and Se) (2003) (41)
- Solvent Effects on the Bond Length Alternation and Absorption Energy of Conjugated Compounds (1997) (40)
- Comparison of the hybrid AM1/TIP3P and the OPLS functions through Monte Carlo simulations of acetic acid in water (1992) (39)
- QM/MM through the 1990s: The First Twenty Years of Method Development and Applications. (2014) (39)
- Synthetic efficiency in enzyme mechanisms involving carbocations: aristolochene synthase. (2007) (39)
- The opsin shift and mechanism of spectral tuning in rhodopsin (2011) (39)
- Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations. (2006) (39)
- THE POLARIZATION CONTRIBUTION TO THE FREE ENERGY OF HYDRATION (1995) (38)
- A hybrid semiempirical quantum mechanical and lattice-sum method for electrostatic interactions in fluid simulations (1997) (38)
- Chemical Control in the Battle against Fidelity in Promiscuous Natural Product Biosynthesis: The Case of Trichodiene Synthase. (2017) (37)
- Quantum mechanical force field for water with explicit electronic polarization. (2013) (37)
- Stereochemistry of eudesmane cation formation during catalysis by aristolochene synthase from Penicillium roqueforti. (2008) (35)
- Tilt and azimuthal angles of a transmembrane peptide: a comparison between molecular dynamics calculations and solid-state NMR data of sarcolipin in lipid membranes. (2009) (35)
- A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries. (2012) (35)
- Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory. (2017) (34)
- Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments. (2012) (33)
- Theoretical Evidence for a Concerted Mechanism of the Oxirane Cleavage and A-Ring Formation in Oxidosqualene Cyclization (1998) (33)
- QM/MM studies of the enzyme-catalyzed dechlorination of 4-chlorobenzoyl-CoA provide insight into reaction energetics. (2004) (32)
- Internal proton transfer in the external pyridoxal 5'-phosphate Schiff base in dopa decarboxylase. (2010) (32)
- Communication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method. (2012) (31)
- AM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology Systems. (2014) (31)
- Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane. (2009) (31)
- Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method (2004) (30)
- Dipole preserving and polarization consistent charges (2011) (30)
- Paramagnetic-based NMR restraints lift residual dipolar coupling degeneracy in multidomain detergent-solubilized membrane proteins. (2011) (29)
- Determination of the structure form of the fourth ligand of zinc in Acutolysin A using combined quantum mechanical and molecular mechanical simulation. (2009) (29)
- Polarized Molecular Orbital Model Chemistry. II. The PMO Method. (2011) (29)
- The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H(•) with X = O, NH, and CH(2). (2012) (29)
- Cushing’s syndrome driver mutation disrupts protein kinase A allosteric network, altering both regulation and substrate specificity (2019) (29)
- Incorporation of a QM/MM buffer zone in the variational double self-consistent field method. (2008) (28)
- Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations. (2011) (28)
- On the Interfragment Exchange in the X-Pol Method. (2010) (28)
- Molecular dynamics simulations of the intramolecular proton transfer and carbanion stabilization in the pyridoxal 5'-phosphate dependent enzymes L-dopa decarboxylase and alanine racemase. (2011) (27)
- Perturbation approach to combined QM/MM simulation of solute-solvent interactions in solution (2003) (27)
- Solvent and Protein Effects on the Vibrational Frequency Shift and Energy Relaxation of the Azide Ligand in Carbonic Anhydrase (2004) (27)
- Quantum dynamics of hydride transfer catalyzed by bimetallic electrophilic catalysis: synchronous motion of Mg(2+) and H(-) in xylose isomerase. (2002) (27)
- Erratum to: “Quantum mechanical tunneling in methylamine dehydrogenase” [Chem. Phys. Lett. 347 (2001) 512–518] (2002) (26)
- Kinetic isotope effects of L-Dopa decarboxylase. (2011) (26)
- Sensitivity of molecular dynamics simulations to the choice of the X‐ray structure used to model an enzymatic reaction (2004) (26)
- Computation of Intermolecular Interactions with a Combined Quantum Mechanical and Classical Approach (1994) (26)
- Theoretical analysis of kinetic isotope effects on proton transfer reactions between substituted alpha-methoxystyrenes and substituted acetic acids. (2009) (26)
- A Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert's Variational Perturbation Theory. (2008) (25)
- Transition Structure and Substituent Effects on Aqueous Acceleration of the Claisen Rearrangement (1995) (25)
- Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory. (2017) (25)
- Conformational equilibrium of N-myristoylated cAMP-dependent protein kinase A by molecular dynamics simulations. (2012) (24)
- Generalized X-Pol Theory and Charge Delocalization States. (2010) (24)
- Alanine scanning and Fe-BABE probing of the bacteriophage ø29 prohead RNA-connector interaction. (2007) (24)
- Photochemical activation of carbon dioxide. Transient absorbance kinetic studies of the addition of carbon dioxide to a metal-to-bridging ligand charge-transfer state of a binuclear nickel(0) complex (1988) (23)
- Insight into the phosphodiesterase mechanism from combined QM/MM free energy simulations (2011) (23)
- An automated integration-free path-integral method based on Kleinert's variational perturbation theory. (2007) (23)
- Catalytic hydrogen atom transfer from hydrosilanes to vinylarenes for hydrosilylation and polymerization (2018) (22)
- Solvent effects, reaction coordinates, and reorganization energies on nucleophilic substitution reactions in aqueous solution☆ (2003) (21)
- Conformational Landscape of the PRKACA-DNAJB1 Chimeric Kinase, the Driver for Fibrolamellar Hepatocellular Carcinoma (2018) (21)
- Hydrogen fluoride phase behavior and molecular structure: A QM/MM potential model approach (2003) (21)
- Dynamical and allosteric regulation of photoprotection in light harvesting complex II (2020) (21)
- Optimization of the Lennard-Jones parameters for a combined ab initio quantum mechanical and molecular mechanical potential using the 3-21G basis set (1996) (21)
- Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions. (2012) (21)
- Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water (2000) (20)
- Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry. (2013) (19)
- A coupled polarization-matrix inversion and iteration approach for accelerating the dipole convergence in a polarizable potential function. (2009) (19)
- Projected Hybrid Orbitals: A General QM/MM Method (2014) (18)
- Cis-Trans Energy Difference for the Peptide Bond in the Gas Phase and in Aqueous Solution. (1988) (17)
- An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane. (2009) (17)
- Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional (2012) (17)
- POLARIZATION EFFECTS ON THE TAUTOMERIC EQUILIBRIA OF 2- AND 4-HYDROXYPYRIDINE IN AQUEOUS AND ORGANIC SOLUTION (1994) (17)
- Amine-hydrogen halide complexes: experimental electric dipole moments and a theoretical decomposition of dipole moments and binding energies. (2006) (16)
- Potential of mean force calculation for the proton and hydride transfer reactions catalyzed by medium-chain acyl-CoA dehydrogenase: effect of mutations on enzyme catalysis. (2005) (16)
- A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions. (2010) (15)
- The Stories Tryptophans Tell: Exploring Protein Dynamics of Heptosyltransferase I from Escherichia coli. (2017) (15)
- Multistate density functional theory applied with 3 unpaired electrons in 3 orbitals: The singdoublet and tripdoublet states of the ethylene cation (2019) (15)
- Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory. (2011) (14)
- A leap in quantum efficiency through light harvesting in photoreceptor UVR8 (2020) (14)
- Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase. (2009) (14)
- Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules. (2021) (13)
- Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential (2011) (13)
- Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants. (2020) (12)
- Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO2 Capture in Dimethylformamide and in Water. (2020) (12)
- A theoretical investigation of the enol content of acetic acid and the acetate ion in aqueous solution (1996) (12)
- Block-Localized Excitation for Excimer Complex and Diabatic Coupling. (2020) (12)
- Solvent effect on the potential surface of the proton transfer in [H3NHNH3]+ (1993) (12)
- Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase. (2013) (12)
- XSOL, A COMBINED INTEGRAL EQUATION (XRISM) AND QUANTUM MECHANICAL SOLVATION MODEL : FREE ENERGIES OF HYDRATION AND APPLICATIONS TO SOLVENT EFFECTS ON ORGANIC EQUILIBRIA (1998) (11)
- Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization. (2014) (11)
- Activation mechanism of Drosophila cryptochrome through an allosteric switch (2021) (11)
- Synthesis, crystal structure, DNA-binding properties, and antioxidant activity of a V-shaped ligand bis(N-methylbenzimidazol-2-ylmethyl)benzylamine and its zinc(II) complex (2012) (11)
- Molecular dynamics simulations of biotin carboxylase. (2008) (10)
- A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase. (2004) (10)
- Beyond QM/MM: fragment quantum mechanical methods. (2014) (10)
- The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study (2018) (10)
- Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition. (2018) (10)
- Comment on "Substrate Folding Modes in Trichodiene Synthase: A Determinant of Chemo- and Stereoselectivity". (2018) (9)
- Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules. (2017) (9)
- Probing Protein-Protein Interactions Using Asymmetric Labeling and Carbonyl-Carbon Selective Heteronuclear NMR Spectroscopy (2018) (9)
- Flickering dipoles in the gas phase: structures, internal dynamics, and dipole moments of β-naphthol-H2O in its ground and excited electronic states. (2011) (9)
- Fragment Exchange Potential for Realizing Pauli Deformation of Inter-Fragment Interactions. (2020) (9)
- Investigating the role of a backbone to substrate hydrogen bond in OMP decarboxylase using a site-specific amide to ester substitution (2014) (9)
- Multi-state recognition pathway of the intrinsically disordered protein kinase inhibitor by protein kinase A (2020) (8)
- Why Can Normal Palladium Catalysts Efficiently Mediate Aerobic C-H Hydroxylation of Arylpyridines by Intercepting Aldehyde Autoxidation? A Nascent Palladium(III)-Peracid Intermediate Makes a Difference. (2019) (8)
- Structures and relative stabilities of silicon-containing buckminsterfullerenes: An AM1 computational study (1993) (8)
- Electroweak Quantum Chemistry and the Dynamics of Parity Violation in Chiral Molecules (2006) (8)
- Enhanced vibrational solvatochromism and spectral diffusion by electron rich substituents on small molecule silanes. (2017) (7)
- Excited state intramolecular proton transfer in 1-(trifluoroacetylamino)naphthaquinone: a CASPT2//CASSCF computational study (2006) (7)
- Hydrogen‐bonding interactions in the active site of a low molecular weight protein‐tyrosine phosphatase (2000) (7)
- Cation-pi interactions: an energy decomposition analysis and its implication in delta-opioid receptor-ligand binding. (2002) (7)
- Two Aromatic Rings Coupled a Sulfur-Containing Group to Favor Protein Electron Transfer by Instantaneous Formations of π∴S:π↔π:S∴π or π∴π:S↔π:π∴S Five-Electron Bindings. (2015) (7)
- Potential energy functions for an intramolecular proton transfer reaction in the ground and excited state (2007) (7)
- Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states (2021) (7)
- Transition state stabilization and alpha-amino carbon acidity in alanine racemase. (2006) (7)
- Multistate Density Functional Theory of Excited States. (2022) (7)
- Active-Site Heterogeneity of Lactate Dehydrogenase (2019) (7)
- Erratum: The polarization contribution to the free energy of hydration [J. Chem. Phys. 102, 6145 (1995)] (1995) (6)
- Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane. (2009) (6)
- Hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) Methods (2002) (6)
- A theoretical investigation of the AlC2H4 complex (1990) (6)
- The Geometry of Water in Liquid Water from Hybrid Ab Initio-Monte Carlo and Density Functional-Molecular Dynamics Simulations (1998) (6)
- Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2 (2018) (6)
- Intrinsically disordered HAX-1 regulates Ca2+ cycling by interacting with lipid membranes and the phospholamban cytoplasmic region. (2020) (6)
- A New Type of Electron Relay Station in Proteins: Three-Piece S:Π∴S↔S∴Π:S Resonance Structure. (2015) (6)
- Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes. (2008) (5)
- Sunitinib inhibits RNase L by destabilizing its active dimer conformation. (2020) (5)
- Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations (2021) (5)
- Simulating solvent effects in organic chemistry: combining quantum and molecular mechanics (1995) (5)
- Erratum: Polarized Molecular Orbital Chemistry. 2. The PMO Method. (2012) (5)
- Hydrophobic and Hydrogen‐Bonding Effects on the Rate of Diels‐Alder Reactions in Aqueous Solution (1996) (5)
- Origin of the solvent effects on the barrier to amide isomerization from the combined QM/MM Monte Carlo simulations (1994) (5)
- Is disrupted nucleotide-substrate cooperativity a common trait for Cushing's syndrome driving mutations of protein kinase A? (2021) (5)
- Solvent Effects, Reaction Coordinates, and Reorganization Energies on Nucleophilic Substitution Reactions in Aqueous Solution (2004) (5)
- Chapter 5:Kinetic Isotope Effects from Hybrid Classical and Quantum Path Integral Computations (2009) (5)
- SARS-CoV-2 spike protein N501Y mutation causes differential species transmissibility and antibody sensitivity: a molecular dynamics and alchemical free energy study (2021) (5)
- Computation of kinetic isotope effects for enzymatic reactions (2011) (5)
- A self‐consistent coulomb bath model using density fitting (2020) (4)
- Explicit polarization theory (2016) (4)
- Dynamics and mechanism of dimer dissociation of photoreceptor UVR8 (2022) (4)
- Exploring the Reaction Mechanism of HIV RT with a Nucleotide Substrate. (2020) (4)
- Theoretical studies of condensed phase chemistry (1987) (4)
- Preface to proceedings of the symposium on methods and applications of combined quantum mechanical and molecularmechanical potentials (2001) (2003) (4)
- UNRAVELING THE MECHANISMS OF RIBOZYME CATALYSIS WITH MULTISCALE SIMULATIONS (2009) (4)
- Origin of thiocyanate spectral shifts in water and organic solvents. (2022) (4)
- Mechanisms and Free Energies of Enzymatic Reactions (2006) (4)
- Perspective on “Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme” (2000) (4)
- CARNOT: a Fragment-Based Direct Molecular Dynamics and Virtual-Reality Simulation Package for Reactive Systems. (2022) (4)
- A Priori Calculations of pKa′s for Organic Compounds in Water. The pKa of Ethane. (1988) (3)
- Structural Basis for the Friedel-Crafts Alkylation in Cylindrocyclophane Biosynthesis (2021) (3)
- Correction to Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations. (2020) (3)
- Simulation of Chemical Reactions in Solution Using an AB Initio Molecular Orbital-Valence Bond Model (2002) (3)
- What factors tune the chemical equilibrium between metal-iodosylarene oxidants and high-valent metal-oxo ones? (2019) (3)
- Hydrogen-bonding interactions in the active site of a low molecular weight protein-tyrosine phosphatase (2000) (3)
- Selection of mutant µplasmin for amyloid-β cleavage in vivo (2020) (3)
- Internal Dynamics of a Coarse-Grained Protein Using Analytical Harmonic Representation. (2010) (3)
- Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF. (2021) (2)
- Recent Development and Applications of Combined QM/MM Methods (2000) (2)
- Coupled electron and proton transfer in the piperidine drug metabolism pathway by the active species of cytochromes P450. (2020) (2)
- Multistate Density Function Theory and the Construction of Diabatic and Adiabatic Potential Energy Surfaces (2015) (2)
- Quantum Mechanical Methods for Biomolecular Simulations (2009) (2)
- Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution (2018) (2)
- Chapter 2. Theoretical organic chemistry (1996) (2)
- Report for the joint CECAM-NSF planning meeting on hybrid quantum and classical mechanical methods for the simulation of biopolymers in solution (May 9–11, 1995) (1996) (2)
- Variational Energy Decomposition Analysis of Charge-Transfer Interactions between Metals and Ligands in Carbonyl Complexes. (2021) (2)
- New QM/MM Models for Multiscale Simulation of Phosphoryl Transfer Reactions in Solution (2007) (2)
- Molecular-bond breaking induced by interatomic decay processes (2019) (1)
- Quantum Vibration Perturbation Approach with Poly-atomic Probe in Simulating Infrared Spectra (2021) (1)
- Community Reaction Network Reduction for Constructing a Coarse-Grained Representation of Combustion Reaction Mechanisms (2022) (1)
- Theoretical Analysis of the Rotational Barrier of Ethane (2007) (1)
- Bond (MOVB) Method: Application to an S N 2 Reaction in Water (2000) (1)
- Characterization of Protein Kinase a Free Energy Landscape by NMR-Restrained Metadynamics (2017) (1)
- Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation (2019) (1)
- Molecular dynamics simulation of kinetic isotope effects in enzyme-catalyzed reactions (2014) (1)
- 2 Reaction of Acetate Ion with 1,2-Dichloroethane (2009) (1)
- APriori Evaluation ofAqueous Polarization Effects Through MonteCarlo QM-MMSimulations (2016) (0)
- Theoretical Organic Chemistry (1998) (0)
- the Relative Acidity of E and Z Esters in Aqueous Solution (2000) (0)
- Diabatic States,Couplings and Potential Energy Surfaces through the Block Localized Excitation Method. (2020) (0)
- York nucleobases majority of the rate acceleration without chemical participation by Electrostatic interactions in the hairpin ribozyme account for the data (0)
- 2 Theoretical Organic Chemistry (0)
- Modelling Structure and Reactivity in Biological Systems (2006) (0)
- Dysfunctional Conformational Dynamics of Protein Kinase a from R14 Deletion of Phospholamban (2015) (0)
- Dynamics and mechanism of light harvesting in UV photoreceptor UVR8† (2020) (0)
- Modeling Molecular Transformations in Solution (1988) (0)
- Nitroalkane oxidase: mutant402N crystallized with nitroethane (2009) (0)
- Multi-State Density Functional Theory for Ground and Excited States (2021) (0)
- Simulating Solvent Effects on Reactivity and Interactions in Ambient and Supercritical Water. (2010) (0)
- CRATE: A Package Supporting CHARMMRATE, which is a Module of CHARMM that Interfaces it to POLYRATE (2006) (0)
- Deuterium Isotope Effects on Acid-Base Equilibrium of Organic Compounds (2021) (0)
- Dynamic Contributions to the Free Energy Barrier of an Enzymatic Reaction (2007) (0)
- Photochemical Activation of CO2. Transient Absorbance Kinetic Studies of the Addition of CO2 to a Metal-to-Bridging Ligand Charge-Transfer State of a Binuclear Ni(0) Complex. (1989) (0)
- Freeenergyofsickling: A simulation analysis (1990) (0)
- CHAPTER 21:Molecular Dynamics Simulation of Kinetic Isotope Effects in Enzyme-Catalyzed Reactions (2013) (0)
- Author response: Multi-state recognition pathway of the intrinsically disordered protein kinase inhibitor by protein kinase A (2020) (0)
- Tribute to William L. Jorgensen. (2015) (0)
- CXC AND CC-CHEMOKINES FORM MIXED HETERODIMERS: ASSOCIATION FREE ENERGIES FROM MD SIMULATIONS AND EXPERIMENTAL CORRELATIONS (2008) (0)
- CHARGE REDISTRIBUTION IN THE $\beta$-NAPHTHOL-WATER COMPLEX AS MEASURED BY HIGH RESOLUTION STARK SPECTROSCOPY IN THE GAS PHASE (2010) (0)
- Correction to "Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO2 Capture in Dimethylformamide and in Water". (2021) (0)
- Network community detection based combustion reaction mechanism coarse graining method (2019) (0)
- Minimal Active Space for Diradicals Using Multistate Density Functional Theory (2022) (0)
- Molecular Dynamics Simulation and Markov State Model Reveal Irregular Metastable Conformation and Allostery In DNAJB-PKAc (2016) (0)
- Synthesis of a Phosphonate Analogue of Sialic Acid (Neu5Ac) Using Indium-Mediated Allylation of Unprotected Carbohydrates in Aqueous Media. (1997) (0)
- Inactivation Mechanism of Protein Kinase a Revealed by Markov Model (2018) (0)
- Multidimensional Tunneling, Recrossing, and the Transmission Coefficient for Enzymatic Reaction (2006) (0)
- Design of near-infrared single photon detector at 1550nm wavelength (2016) (0)
- Functional dynamics of proteins on catalysis from combined QM/MM and experimental studies (2019) (0)
- A priori of a solvent-enhanced S N 2 reaction profile in water (1991) (0)
- Structure Unique Role in Stabilizing Protein The Methionine-aromatic Motif Plays a Protein Structure and Folding : (2012) (0)
- Monte Carlo simulations of the hydration of ammonium and carboxylate ions [Erratum to document cited in CA104(22):194099Y] (1988) (0)
- Quantum mechanical methods for enzyme modeling: Accurate computation of kinetic isotope effects (2012) (0)
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What Schools Are Affiliated With Jiali Gao?
Jiali Gao is affiliated with the following schools:
- University at Buffalo
- Xiamen University
- Heinrich Heine University Düsseldorf
- Cardiff University
- University of Minnesota Rochester
- Autonomous University of Barcelona
- Jilin University
- University of Minnesota
- Albert Einstein College of Medicine
- Stanford University
- Purdue University
- University of Barcelona
- Lanzhou Jiaotong University
- Peking University
- Harvard University