Teresa Head-Gordon
#119,224
Most Influential Person Now
Professor of Bioengineering and Chemistry in US
Teresa Head-Gordon's AcademicInfluence.com Rankings
Teresa Head-Gordonengineering Degrees
Engineering
#5203
World Rank
#6448
Historical Rank
#1181
USA Rank
Bioengineering
#59
World Rank
#61
Historical Rank
#14
USA Rank
Applied Physics
#2035
World Rank
#2072
Historical Rank
#199
USA Rank
Download Badge
Chemistry Engineering
Teresa Head-Gordon's Degrees
- PhD Chemistry University of California, Berkeley
Why Is Teresa Head-Gordon Influential?
(Suggest an Edit or Addition)According to Wikipedia, Teresa Lyn Head-Gordon is an American chemist and the Chancellor's Professor of Chemistry, Bioengineering, and Chemical and Biomolecular Engineering at the University of California, Berkeley. She is also a faculty scientist in the Chemical Sciences Division at the Lawrence Berkeley National Laboratory and a fellow of both the American Institute for Medical and Biological Engineering and the American Chemical Society .
Teresa Head-Gordon'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
- Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. (2004) (1580)
- Current status of the AMOEBA polarizable force field. (2010) (1023)
- Improvements to the APBS biomolecular solvation software suite (2017) (965)
- Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer (1994) (674)
- Water structure from scattering experiments and simulation. (2002) (414)
- What can x-ray scattering tell us about the radial distribution functions of water? (2000) (346)
- Theoretical study of blocked glycine and alanine peptide analogs (1991) (274)
- Systematic improvement of a classical molecular model of water. (2013) (265)
- A high-quality x-ray scattering experiment on liquid water at ambient conditions (2000) (249)
- Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021) (234)
- Tetrahedral structure or chains for liquid water. (2006) (217)
- The structure of ambient water (2010) (205)
- Representability problems for coarse-grained water potentials. (2007) (188)
- Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15. (2017) (180)
- Small-angle scattering and the structure of ambient liquid water (2010) (174)
- Excitation energy transfer in condensed media (2001) (173)
- Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics (2003) (169)
- Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model. (2015) (169)
- Hydration dynamics near a model protein surface. (2004) (163)
- New developments in force fields for biomolecular simulations. (2018) (150)
- Optimizing Protein-Solvent Force Fields to Reproduce Intrinsic Conformational Preferences of Model Peptides. (2011) (147)
- Structure and dynamics of the Abeta(21-30) peptide from the interplay of NMR experiments and molecular simulations. (2008) (146)
- Optimizing solute-water van der Waals interactions to reproduce solvation free energies. (2012) (132)
- Differences in β-strand populations of monomeric Aβ40 and Aβ42. (2013) (128)
- Homogeneous and heterogeneous tertiary structure ensembles of amyloid-β peptides. (2011) (125)
- Coarse-grained sequences for protein folding and design (2003) (114)
- Minimalist models for protein folding and design. (2003) (114)
- An orientational perturbation theory for pure liquid water (1993) (113)
- Finding Our Way in the Dark Proteome. (2016) (110)
- Computational optimization of electric fields for better catalysis design (2018) (110)
- Molecular view of water dynamics near model peptides. (2005) (108)
- Is water structure around hydrophobic groups clathrate-like? (1995) (103)
- Computational Design of Synthetic Enzymes. (2018) (102)
- Determining the critical nucleus and mechanism of fibril elongation of the Alzheimer's Abeta(1-40) peptide. (2007) (97)
- Is ambient water inhomogeneous on the nanometer-length scale? (2010) (80)
- Efficient derivation of cortical glutamatergic neurons from human pluripotent stem cells: A model system to study neurotoxicity in Alzheimer's disease (2014) (77)
- Determining the role of hydration forces in protein folding (1999) (76)
- Advanced Potential Energy Surfaces for Molecular Simulation. (2016) (70)
- Direct evidence for modified solvent structure within the hydration shell of a hydrophobic amino acid. (1996) (68)
- Conformational ensembles of an intrinsically disordered protein consistent with NMR, SAXS and single-molecule FRET. (2020) (66)
- Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science. (2018) (66)
- Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals. (2017) (64)
- Experimental Inferential Structure Determination of Ensembles for Intrinsically Disordered Proteins. (2016) (63)
- Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations. (2016) (63)
- Matching Simulation and Experiment: A New Simplified Model for Simulating Protein Folding (2000) (58)
- Cool walking: A new Markov chain Monte Carlo sampling method (2003) (58)
- Comparison of Structure Determination Methods for Intrinsically Disordered Amyloid-β Peptides (2014) (57)
- The Quest for Accurate Liquid Water Properties from First Principles. (2018) (57)
- Stabilization of helices in glycine and alanine dipeptides in a reaction field model of solvent (1994) (56)
- The influence of protein dynamics on the success of computational enzyme design. (2009) (55)
- Hydration water dynamics near biological interfaces. (2009) (54)
- Toward minimalist models of larger proteins: A ubiquitin‐like protein (2002) (54)
- Intermediates and the folding of proteins L and G (2004) (53)
- Protofibril assemblies of the arctic, Dutch, and Flemish mutants of the Alzheimer's Abeta1-40 peptide. (2008) (52)
- Advanced potential energy surfaces for condensed phase simulation. (2014) (51)
- PED in 2021: a major update of the protein ensemble database for intrinsically disordered proteins (2020) (51)
- Computational Optimization of Electric Fields for Improving Catalysis of a Designed Kemp Eliminase (2018) (48)
- Effects of co-solvents on peptide hydration water structure and dynamics. (2010) (48)
- An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction. (2015) (47)
- Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase. (2019) (46)
- The Importance of the Scaffold for de Novo Enzymes: A Case Study with Kemp Eliminase. (2017) (46)
- Influence of denatured and intermediate states of folding on protein aggregation (2005) (45)
- Hydrophobic potential of mean force as a solvation function for protein structure prediction. (2007) (44)
- A coarse‐grained α‐carbon protein model with anisotropic hydrogen‐bonding (2008) (43)
- TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field. (2016) (43)
- Advanced models for water simulations (2018) (41)
- Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces. (2018) (39)
- Learning to Make Chemical Predictions: the Interplay of Feature Representation, Data, and Machine Learning Methods. (2020) (39)
- Solvation in modified water models: towards understanding hydrophobic effects (2006) (39)
- Exploring the rich energy landscape of sulfate-water clusters SO4(2-) (H2O)(n=3-7): an electronic structure approach. (2011) (39)
- Differences in hydration structure near hydrophobic and hydrophilic amino acids. (1997) (38)
- An implicit solvent coarse-grained lipid model with correct stress profile. (2010) (37)
- Evidence for Anomalous Hydration Dynamics near a Model Hydrophobic Peptide (2004) (37)
- The role of electrostatics in the binding of small ligands to enzymes (1987) (36)
- An Analytical Electrostatic Model for Salt Screened Interactions between Multiple Proteins. (2006) (36)
- Evidence of Functional Protein Dynamics from X-Ray Crystallographic Ensembles (2010) (35)
- Redesigning the hydrophobic core of a model β‐sheet protein: Destabilizing traps through a threading approach (1999) (35)
- Dielectric relaxation of aqueous solutions of hydrophilic versus amphiphilic peptides. (2008) (35)
- Aqueous peptides as experimental models for hydration water dynamics near protein surfaces. (2008) (34)
- AutoDetect-mNP: An Unsupervised Machine Learning Algorithm for Automated Analysis of Transmission Electron Microscope Images of Metal Nanoparticles (2020) (34)
- Contrasting disease and nondisease protein aggregation by molecular simulation. (2008) (33)
- Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations. (2017) (33)
- Accurate Classical Polarization Solution with No Self-Consistent Field Iterations. (2017) (33)
- Development of an Advanced Force Field for Water using Variational Energy Decomposition Analysis. (2019) (33)
- Direct Exchange Mechanism for Interlayer Ions in Non-Swelling Clays. (2017) (32)
- Disordered structural ensembles of vasopressin and oxytocin and their mutants. (2015) (31)
- Assessing thermodynamic-dynamic relationships for waterlike liquids. (2009) (31)
- Consequences of chain networks on thermodynamic, dielectric and structural properties for liquid water. (2007) (30)
- Evolution of the potential energy landscape with static pulling force for two model proteins. (2012) (30)
- Protein Engineering Study of Protein L by Simulation (2002) (30)
- Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis. (2017) (29)
- Can electric fields drive chemistry for an aqueous microdroplet? (2021) (29)
- Structure and water dynamics of aqueous peptide solutions in the presence of co-solvents. (2010) (29)
- Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04711d (2017) (29)
- A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography. (2019) (29)
- Instantaneous normal modes as an unforced reaction coordinate for protein conformational transitions. (2010) (28)
- The combined force field-sampling problem in simulations of disordered amyloid-β peptides. (2019) (28)
- Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold (2019) (28)
- Electrostatics Generated by a Supramolecular Capsule Stabilizes the Transition State for Carbon-Carbon Reductive Elimination from Gold(III) Complex. (2018) (27)
- A physical approach to protein structure prediction. (2002) (27)
- The importance of hydration for the kinetics and thermodynamics of protein folding: simplified lattice models. (1998) (27)
- Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data. (2019) (27)
- Hydrogen bond strength and network structure effects on hydration of non-polar molecules. (2011) (26)
- NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces (2021) (26)
- A New and Efficient Poisson-Boltzmann Solver for Interaction of Multiple Proteins. (2010) (26)
- Extended experimental inferential structure determination method in determining the structural ensembles of disordered protein states (2020) (26)
- Catalytic Principles from Natural Enzymes and Translational Design Strategies for Synthetic Catalysts (2020) (25)
- Computational challenges in structural and functional genomics (2001) (25)
- Family of Oxygen-Oxygen Radial Distribution Functions for Water. (2015) (25)
- Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule. (2018) (24)
- From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis. (2021) (24)
- How hot? Systematic convergence of the replica exchange method using multiple reservoirs (2009) (24)
- A New Solvent Model for Hydrophobic Association in Water I. Thermodynamics (1995) (23)
- Evidence for microscopic, long-range hydration forces for a hydrophobic amino acid. (1999) (23)
- Solution X-ray scattering as a probe of hydration-dependent structuring of aqueous solutions (1999) (23)
- Predicting polypeptide and protein structures from amino acid sequence: Antlion method applied to melittin (1993) (22)
- A New Method for Treating Drude Polarization in Classical Molecular Simulation. (2017) (22)
- Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory. (2017) (22)
- Poly(L-alanine) as a universal reference material for understanding protein energies and structures. (1992) (22)
- Diels-Alder Reactions in Water are Determined by Microsolvation. (2019) (22)
- Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields. (2021) (21)
- Mechanism of Nucleation and Growth of Aβ40 Fibrils from All-Atom and Coarse-Grained Simulations. (2016) (21)
- A strategy for finding classes of minima on a hypersurface: implications for approaches to the protein folding problem. (1991) (20)
- Protein folding by distributed computing and the denatured state ensemble. (2005) (20)
- Reliable protein structure refinement using a physical energy function (2011) (20)
- Separable cooperative and localized translational motions of water confined by a chemically heterogeneous environment. (2007) (20)
- Strong Anisotropy in Liquid Water upon Librational Excitation Using Terahertz Laser Fields. (2018) (19)
- A monte carlo method for generating side chain structural ensembles. (2015) (19)
- Modeling chemical bonding effects for protein electron crystallography: the transferable fragmental electrostatic potential (TFESP) method. (2002) (19)
- The role of side chain entropy and mutual information for improving the de novo design of Kemp eliminases KE07 and KE70. (2016) (18)
- Single particle and collective hydration dynamics for hydrophobic and hydrophilic peptides. (2007) (18)
- Embedding Aβ42 in heterogeneous membranes depends on cholesterol asymmetries. (2013) (18)
- Mutually polarizable QM/MM model with in situ optimized localized basis functions. (2019) (17)
- Chemical bonding effects in the determination of protein structures by electron crystallography. (1999) (17)
- A theoretical study of alanine dipeptide and analogs (2009) (17)
- Convergence of the Many-Body Expansion for Energy and Forces for Classical Polarizable Models in the Condensed Phase. (2016) (16)
- Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field. (2017) (15)
- Calculating the Bimolecular Rate of Protein-Protein Association with Interacting Crowders. (2013) (15)
- A Reactive Force Field with Coarse-Grained Electrons for Liquid Water. (2020) (14)
- Effect of a Paramagnetic Spin Label on the Intrinsically Disordered Peptide Ensemble of Amyloid-β. (2017) (14)
- Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation. (2016) (14)
- A coarse-grained alpha-carbon protein model with anisotropic hydrogen-bonding. (2008) (14)
- C-GeM: Coarse-Grained Electron Model for Predicting the Electrostatic Potential in Molecules. (2019) (14)
- Simulated photoelectron spectra of the cyanide-water anion via quasiclassical molecular dynamics. (2011) (14)
- Accurate prediction of chemical shifts for aqueous protein structure on “Real World” data† (2020) (13)
- Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls. (2019) (13)
- New kinds of phase transitions: transformations in disordered substances (2001) (13)
- Improved Energy Selection of Nativelike Protein Loops from Loop Decoys. (2008) (12)
- A Global Optimization Strategy for Predicting -helical Protein Tertiary Structure (2000) (12)
- Comparing generalized ensemble methods for sampling of systems with many degrees of freedom. (2016) (12)
- The Dynamical Mechanism of Auto-Inhibition of AMP-Activated Protein Kinase (2011) (11)
- Solvent Entropy Contributions to Catalytic Activity in Designed and Optimized Kemp Eliminases. (2017) (11)
- An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage (2020) (11)
- Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration. (2019) (11)
- Corrigendum to “Efficient derivation of cortical glutamatergic neurons from human pluripotent stem cells: A model system to study neurotoxicity in Alzheimer's disease” [Neurobiol. Dis. 62 (2014) 62–72] (2014) (11)
- Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO2-• and Pyridine and Imidazole. (2019) (10)
- PB‐AM: An open‐source, fully analytical linear poisson‐boltzmann solver (2016) (10)
- Computational biology and high performance computing (1999) (10)
- An efficient solvent model for study of hydrophobic phenomena (1994) (10)
- A facile method for expression and purification of (15)N isotope-labeled human Alzheimer's β-amyloid peptides from E. coli for NMR-based structural analysis. (2015) (10)
- Differences in b-strand Populations of Monomeric Ab40 and Ab42 (2013) (9)
- Role of hydrophilicity and length of diblock arms for determining star polymer physical properties. (2015) (9)
- Inertial extended-Lagrangian scheme for solving charge equilibration models. (2019) (9)
- Proton Traffic Jam: Effect of Nanoconfinement and Acid Concentration on Proton Hopping Mechanism (2021) (9)
- Higher-Order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable Models. (2018) (8)
- Reaction field cavity optimization: A born-again Born model for ionic hydration (1999) (8)
- Hydrophobic solvation of Gay-Berne particles in modified water models. (2008) (8)
- A structural coarse-grained model for clays using simple iterative Boltzmann inversion. (2018) (8)
- Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals. (2021) (8)
- A new load-balancing strategy for the solution of dynamical large-tree-search problems using a hierarchical approach (2004) (7)
- Water is not a dynamic polydisperse branched polymer (2019) (7)
- Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces (2021) (7)
- Structural transition of nanogel star polymers with pH by controlling PEGMA interactions with acid or base copolymers (2016) (7)
- Configurational Entropy of Folded Proteins and Its Importance for Intrinsically Disordered Proteins (2020) (7)
- Driving forces for transmembrane alpha-helix oligomerization. (2010) (6)
- Optimizing the Solvent Reorganization Free Energy by Metal Substitution for Nanocage Catalysis (2022) (6)
- Learning to Make Chemical Predictions: the Interplay of Feature Representation, Data, and Machine Learning Algorithms (2020) (6)
- Molecular Properties and Chemical Transformations Near Interfaces. (2021) (6)
- Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach. (2022) (6)
- Convergence of stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation (2019) (6)
- Spontaneous Formation of Hydrogen Peroxide in Water Microdroplets. (2022) (6)
- A Hierarchical Approach for Parallelization of a Global Optimization Method for Protein Structure Prediction (1999) (5)
- Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models. (2020) (5)
- Integrating multiple experimental data to determine conformational ensembles of an intrinsically disordered protein (2020) (5)
- IDPConformerGenerator: A Flexible Software Suite for Sampling the Conformational Space of Disordered Protein States (2022) (5)
- An optimization approach to the problem of protein structure prediction (2004) (5)
- Enthalpy of knotted polypeptides (1992) (5)
- Predicting Protein Tertiary Structure using a Global Optimization Algorithm with Smoothing (2000) (5)
- Integrating smFRET, SAXS and NMR data to infer structural ensembles of an intrinsically-disordered protein (2020) (4)
- Optimized Pseudopotentials and Basis Sets for Semiempirical Density Functional Theory for Electrocatalysis Applications. (2021) (4)
- Extended Experimental Inferential Structure Determination Method for Evaluating the Structural Ensembles of Disordered Protein States (2019) (4)
- Can electric fields drive chemistry for an aqueous microdroplet? (2022) (4)
- Water as a Dynamic Polydisperse Branched Polymer: Polywater Revisited? (2019) (4)
- Effect of Hydrophobic Core Topology and Composition on the Structure and Kinetics of Star Polymers: A Molecular Dynamics Study. (2017) (4)
- Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction (2021) (4)
- Protein Dynamics to Define and Refine Disordered Protein Ensembles. (2022) (3)
- Evaluation of simple model descriptions of the diffusional association rate for enzyme-ligand systems (1989) (3)
- Accurate Prediction of Chemical Shifts for Aqueous Protein Structure for "Real World" Cases using Machine Learning (2019) (2)
- Chemical transformations and transport phenomena at interfaces (2022) (2)
- Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03524a (2018) (2)
- Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence (2022) (2)
- A benchmark dataset for Hydrogen Combustion (2022) (2)
- Learning to evolve structural ensembles of unfolded and disordered proteins using experimental solution data. (2022) (2)
- Evaporation of Water Nanodroplets on Heated Surfaces: Does Nano Matter? (2022) (2)
- Learning Correlations between Internal Coordinates to Improve 3D Cartesian Coordinates for Proteins. (2022) (1)
- The Combined Force Field-Sampling Problem in Simulation of Intrinsically Disordered Peptides (2018) (1)
- Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets. (2022) (1)
- Evaluation and Improvement of the Amber ff99SB Force Field with an Advanced Water Model (2011) (1)
- The Role of Interfaces for Chemical Transformations and Transport under Confinement (2019) (1)
- Publisher Correction: Computational optimization of electric fields for better catalysis design (2018) (1)
- Integrating NMR, SAXS and Single-Molecule FRET Data to Infer Conformational Ensembles of the Yeast Sic1 Protein (2021) (1)
- Linear Combination of Atomic Dipoles to Calculate the Bond and Molecular Dipole Moments of Molecules and Molecular Liquids. (2021) (1)
- A Coarse Grained Molecular Dynamics Study of Amyloid Beta Transmembrane Pores (2012) (1)
- Molecular Alignment of Bulk Water: Observing a Giant THz Kerr Effect upon Librational Excitation (2018) (1)
- Reinforcement Learning with Real-time Docking of 3D Structures to Cover Chemical Space: Mining for Potent SARS-CoV-2 Main Protease Inhibitors (2021) (1)
- Studying Solvation of Small Biomolecules via Molecular Dynamics using a Polarizable Force Field (2017) (1)
- The Critical Role of Thermal Fluctuations for Electrocatalytic Metal Surface Properties and CO Binding Trends (2020) (1)
- Hydration water dynamics and instigation of protein structuralrelaxation (2003) (1)
- Use of the rVV 10 Nonlocal Correlation Functional in the B 97 M ‐ V Density Functional : De fi ning B 97 MrV and Related Functionals (2016) (1)
- Predicting cavity formation free energy: how far is the Gaussian approximation valid? (2012) (1)
- Electronic reaction field cavity optimization: Extension to solvation of molecules (1999) (1)
- Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species (2021) (1)
- A global optimization strategy for predicting alpha-helical protein tertiary structure. (2000) (1)
- Title Finding Our Way in the Dark Proteome Permalink (2016) (0)
- A benchmark dataset for Hydrogen Combustion (2022) (0)
- Dynamics of radiocesium exchange and interstratification in anhydrous clay interlayers: Bridging the atom and single crystal scales (2016) (0)
- MD Simulations of Intrinsically Disordered Proteins with Replica-Averaged Chemical Shift Restraints (2014) (0)
- Faculty Opinions recommendation of The role of conformational entropy in molecular recognition by calmodulin. (2020) (0)
- Amyloid-Beta Heterogeneous Conformational Ensembles: Differences Between the 40- and 42-Residue Peptides and Implications for Dimer Polyamorphism (2012) (0)
- Simulations and experiments of aqueous solutions of amino acids as a function of temperature (1998) (0)
- Toward Quantitative Protein Structure Prediction (1994) (0)
- Statistical Mechanics Improves Density Functional Theory for Electrocatalytic Metal Surface Properties and CO Binding Trends (2020) (0)
- Atomistic and Coarse-Grained Models for Biomolecular Simulations (2014) (0)
- Mode Specific THz Spectra of Solvated Amino Acids using the AMOEBA Polarizable Force Field (2017) (0)
- Solvation dynamics and enzyme catalysis in a designed enzyme undergoing directed evolution (2014) (0)
- Effect of a Paramagnetic Spin Label on Amyloid-Beta Structural Ensemble (2017) (0)
- Molecular Studies of Bulk Water and Hydration Water at Interfaces (2010) (0)
- An Encapsulated Water Governs Catalysis in a Supramolecular Capsule for Reductive Elimination Reaction from Gold (2019) (0)
- FROM MONOMER STRUCTURE TO FIBRIL POLYMORPHISM: COMPUTATIONAL AND EXPERIMENTAL STUDIES OF THE ALZHEIMER'S ABETA PEPTIDE (2009) (0)
- Computational Characterization of the Disordered Ensembles of Vasopressin and Oxytocin (2014) (0)
- Development and Comparison of Enhanced Sampling Methods for Biomolecular Simulation (2017) (0)
- Folded Proteins Inform the Development of Models for Intrinsically Disordered Proteins (2020) (0)
- Title The dynamical mechanism of auto-inhibition of AMP-activated protein kinase (2011) (0)
- Parallel implementation of approximate atomistic models of the AMOEBA polarizable model (2016) (0)
- Improving the Computational Efficiency of the Induced-Dipole Model in Amoeba via the 3-Body Approximation (2014) (0)
- M-Chem: a modular software package for molecular simulation that spans scientific domains (2022) (0)
- Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset (2023) (0)
- Encapsulated water in a supramolecular $Ga_4$$L_6$$^{-12}$ cage is neither ice- nor bulk water-like (2020) (0)
- Matching Simulation and Experiment: a New Simpliied Model for Simulating Protein Folding (extended Abstract) a Simpliied Model for Protein Folding (1999) (0)
- Recent Advances for Improving the Accuracy, Transferability and E(cid:14)ciency of Reactive Force Fields (2021) (0)
- of Core Topology and Composition on the Structure and Kinetics of Star Polymers: A Molecular Dynamics Study. (2018) (0)
- Beyond a single solvated electron: Hybrid quantum Monte Carlo and molecular mechanics approach (2010) (0)
- Systematic optimization of atomistic water models for molecular simulation using liquid/vapor surface tension data (2020) (0)
- 158 Statistical fluctuations, dynamics, and de novo enzyme catalysis (2015) (0)
- method for generating side chain structural ensembles. (2018) (0)
- Understanding Side Chain Conformational Variability in Proteins (2015) (0)
- A physical approach to protein structure prediction: CASP4 results (2001) (0)
- Water dynamics in Evaporating Nanodroplets (2020) (0)
- Title: Long-range density correlations in liquid water at ambient conditions do not point to inhomogeneous structure; a small-a (2018) (0)
- Faculty Opinions recommendation of Extreme electric fields power catalysis in the active site of ketosteroid isomerase. (2020) (0)
- Optimization of Molecular Structures (1997) (0)
- Simulation Study of Soluble Toxic Oligomeric Structures of Amyloid-Beta (2014) (0)
- Hydrogen bond strength and network effects on hydration of nonpolar molecules (2018) (0)
- Disordered structural of vasopressin and oxytocin and their mutants. (2018) (0)
- Faculty Opinions recommendation of Generalized neural-network representation of high-dimensional potential-energy surfaces. (2020) (0)
- Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold (2020) (0)
- Transient Anisotropy of Liquid Water (2020) (0)
- Idpconformergenerator: A flexible software suite for sampling the conformational space of disordered protein states. (2023) (0)
- Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles (2023) (0)
- Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. (2023) (0)
- The birth and evolution of solvated electrons in the water (2023) (0)
- An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3. (2023) (0)
- Pure Water Structure and Hydration Forces for Protein Folding (2002) (0)
- Tribute to William C. Swope. (2014) (0)
- Matching simulation and experiment (extended abstract): a new simplified model for simulating protein folding (2000) (0)
This paper list is powered by the following services:
Other Resources About Teresa Head-Gordon
What Schools Are Affiliated With Teresa Head-Gordon?
Teresa Head-Gordon is affiliated with the following schools:
