Jiali Gao

Jiali Gao's AcademicInfluence.com Rankings

Jiali Gao

Chemistry

#3209

World Rank

#4206

Historical Rank

Chemical Engineering

#356

World Rank

#370

Historical Rank

Physical Chemistry

#416

World Rank

#466

Historical Rank

chemistry Degrees

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Chemistry

Jiali Gao's Degrees

PhD Chemistry Stanford University

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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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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

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