T. Head-Gordon

发表

Enthalpy of knotted polypeptides

F. Stillinger, T. Head-Gordon, 1992 .

A Global Optimization Strategy for Predicting -helical Protein Tertiary Structure

Richard H. Byrd, Silvia N. Crivelli, Elizabeth Eskow, 2000, Comput. Chem..

A New Solvent Model for Hydrophobic Association in Water I. Thermodynamics

T. Head-Gordon, T. Head‐Gordon, 1995 .

Differences in hydration structure near hydrophobic and hydrophilic amino acids.

A. Pertsemlidis, R. Glaeser, J. Sorenson, 1997, Biophysical journal.

Predicting polypeptide and protein structures from amino acid sequence: Antlion method applied to melittin

F. Stillinger, T. Head-Gordon, T. Head‐Gordon, 1993 .

An optimization approach to the problem of protein structure prediction

Richard H. Byrd, Silvia N. Crivelli, Elizabeth Eskow, 2004, Math. Program..

A strategy for finding classes of minima on a hypersurface: implications for approaches to the protein folding problem.

F. Stillinger, T. Head-Gordon, J. Arrecis, 1991, Proceedings of the National Academy of Sciences of the United States of America.

Determining the role of hydration forces in protein folding

Greg L. Hura, A. Pertsemlidis, J. Sorenson, 1999 .

Solution X-ray scattering as a probe of hydration-dependent structuring of aqueous solutions

Greg L. Hura, R. Glaeser, J. Sorenson, 1999 .

Direct evidence for modified solvent structure within the hydration shell of a hydrophobic amino acid.

A. Pertsemlidis, R. Glaeser, T. Head-Gordon, 1996, Proceedings of the National Academy of Sciences of the United States of America.

A physical approach to protein structure prediction.

Brett W. Bader, R. Byrd, R. Schnabel, 2002, Biophysical Journal.

Predicting Protein Tertiary Structure using a Global Optimization Algorithm with Smoothing

Richard H. Byrd, Robert B. Schnabel, Elizabeth Eskow, 2000 .

Poly(L-alanine) as a universal reference material for understanding protein energies and structures.

F. Stillinger, T. Head-Gordon, M. Wright, 1992, Proceedings of the National Academy of Sciences of the United States of America.

Systematic improvement of a classical molecular model of water.

Pengyu Y. Ren, J. Ponder, V. Pande, 2013, The journal of physical chemistry. B.

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew.

Greg L. Hura, Hans W. Horn, J. Madura, 2004, The Journal of chemical physics.

Optimizing Protein-Solvent Force Fields to Reproduce Intrinsic Conformational Preferences of Model Peptides.

T. Head-Gordon, P. Nerenberg, T. Head‐Gordon, 2011, Journal of chemical theory and computation.

The role of side chain entropy and mutual information for improving the de novo design of Kemp eliminases KE07 and KE70.

Teresa Head-Gordon, Asmit Bhowmick, T. Head-Gordon, 2016, Physical chemistry chemical physics : PCCP.

Finding Our Way in the Dark Proteome.

Vijay S Pande, David H Brookes, Greg L. Hura, 2016, Journal of the American Chemical Society.

An implicit solvent coarse-grained lipid model with correct stress profile.

Teresa Head-Gordon, T. Head-Gordon, A. Sodt, 2010, The Journal of chemical physics.

Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15.

Joseph Gomes, Vijay S Pande, Kyle A Beauchamp, 2017, The journal of physical chemistry. B.

Current status of the AMOEBA polarizable force field.

Margaret E. Johnson, Pengyu Y. Ren, J. Ponder, 2010, The journal of physical chemistry. B.

Minimalist models for protein folding and design.

T. Head-Gordon, Scott Brown, T. Head‐Gordon, 2003, Current opinion in structural biology.

Assessing thermodynamic-dynamic relationships for waterlike liquids.

Margaret E. Johnson, T. Head-Gordon, T. Head‐Gordon, 2009, The Journal of chemical physics.

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.

Paul R. Horn, M. Head‐Gordon, T. Head-Gordon, 2016, The Journal of chemical physics.

Disordered structural ensembles of vasopressin and oxytocin and their mutants.

T. Head-Gordon, P. Nerenberg, Eugene Yedvabny, 2015, The journal of physical chemistry. B.

PED in 2021: a major update of the protein ensemble database for intrinsically disordered proteins

Silvio C. E. Tosatto, Tadeo E. Saldaño, Ana Julia Velez Rueda, 2020, Nucleic acids research.

Representability problems for coarse-grained water potentials.

Margaret E. Johnson, A. Louis, T. Head-Gordon, 2007, The Journal of chemical physics.

Hydration water dynamics near biological interfaces.

Margaret E. Johnson, T. Head-Gordon, R. Murarka, 2009, The journal of physical chemistry. B.

Optimizing solute-water van der Waals interactions to reproduce solvation free energies.

T. Head-Gordon, P. Nerenberg, Clare So, 2012, The journal of physical chemistry. B.

Structure and dynamics of the Abeta(21-30) peptide from the interplay of NMR experiments and molecular simulations.

Jory Z. Ruscio, Nicolas L. Fawzi, D. Wemmer, 2008, Journal of the American Chemical Society.

The combined force field-sampling problem in simulations of disordered amyloid-β peptides.

T. Head-Gordon, James Lincoff, Sukanya Sasmal, 2019, The Journal of chemical physics.

Homogeneous and heterogeneous tertiary structure ensembles of amyloid-β peptides.

Nicolas L. Fawzi, D. Wemmer, T. Head-Gordon, 2011, Biochemistry.

Protein folding by distributed computing and the denatured state ensemble.

Nicolas L. Fawzi, T. Head-Gordon, Neelan J Marianayagam, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Evaluation and Improvement of the Amber ff99SB Force Field with an Advanced Water Model

T. Head-Gordon, P. Nerenberg, Clare So, 2011 .

Redesigning the hydrophobic core of a model β‐sheet protein: Destabilizing traps through a threading approach

J. Sorenson, T. Head-Gordon, T. Head‐Gordon, 1999, Proteins.

Toward minimalist models of larger proteins: A ubiquitin‐like protein

J. Sorenson, T. Head-Gordon, T. Head‐Gordon, 2002, Proteins.

Intermediates and the folding of proteins L and G

T. Head-Gordon, Scott Brown, T. Head‐Gordon, 2004, Protein science : a publication of the Protein Society.

Advanced models for water simulations

Lee‐Ping Wang, T. Head-Gordon, O. Demerdash, 2018 .

A high-quality x-ray scattering experiment on liquid water at ambient conditions

Greg L. Hura, Teresa Head-Gordon, Jon M. Sorenson, 2000 .

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.

Jay W Ponder, Vijay S Pande, Teresa Head-Gordon, 2015, The journal of physical chemistry. B.

Experimental Inferential Structure Determination of Ensembles for Intrinsically Disordered Proteins.

David H Brookes, Teresa Head-Gordon, David H. Brookes, 2016, Journal of the American Chemical Society.

Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.

M. Head‐Gordon, T. Head-Gordon, O. Demerdash, 2017, The Journal of chemical physics.

Toward Quantitative Protein Structure Prediction

T. Head-Gordon, T. Head‐Gordon, 1994 .

Advanced potential energy surfaces for condensed phase simulation.

Teresa Head-Gordon, Omar Demerdash, Eng-Hui Yap, 2014, Annual review of physical chemistry.

Calculating the Bimolecular Rate of Protein-Protein Association with Interacting Crowders.

Teresa Head-Gordon, Eng-Hui Yap, T. Head-Gordon, 2013, Journal of chemical theory and computation.

Hydrophobic potential of mean force as a solvation function for protein structure prediction.

Teresa Head-Gordon, Nicolas L. Fawzi, T. Head-Gordon, 2007, Structure.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

V. Vitale, T. Head-Gordon, A. Niklasson, 2017, The Journal of chemical physics.

Modeling chemical bonding effects for protein electron crystallography: the transferable fragmental electrostatic potential (TFESP) method.

K. Downing, R. Glaeser, T. Head-Gordon, 2002, Acta crystallographica. Section A, Foundations of crystallography.

A structural coarse-grained model for clays using simple iterative Boltzmann inversion.

T. Head-Gordon, K. Schaettle, L. Lammers, 2018, The Journal of chemical physics.

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

M. Head‐Gordon, T. Head-Gordon, Chris-Kriton Skylaris, 2016 .

Matching Simulation and Experiment: a New Simpliied Model for Simulating Protein Folding (extended Abstract) a Simpliied Model for Protein Folding

J. Sorenson, T. Head-Gordon, T. Head‐Gordon, 1999 .

Reaction field cavity optimization: A born-again Born model for ionic hydration

M. Head‐Gordon, T. Head-Gordon, Chao‐Ping Hsu, 1999 .

Beyond a single solvated electron: Hybrid quantum Monte Carlo and molecular mechanics approach

W. Lester, D. Zubarev, T. Head-Gordon, 2010 .

Development of an Advanced Force Field for Water using Variational Energy Decomposition Analysis.

M. Head‐Gordon, T. Head-Gordon, Abdulrahman Aldossary, 2019, Journal of chemical theory and computation.

Electrostatics Generated by a Supramolecular Capsule Stabilizes the Transition State for Carbon-Carbon Reductive Elimination from Gold(III) Complex.

T. Head-Gordon, V. Vaissier Welborn, T. Head‐Gordon, 2018, The journal of physical chemistry letters.

Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field.

T. Head-Gordon, D. Marx, A. Esser, 2017, Physical chemistry chemical physics : PCCP.

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04711d

M. Head‐Gordon, T. Head-Gordon, Narbe Mardirossian, 2017, Chemical science.

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis.

M. Head‐Gordon, T. Head-Gordon, Y. Shao, 2017, Journal of chemical theory and computation.

Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations.

M. Head‐Gordon, T. Head-Gordon, O. Demerdash, 2016, Journal of chemical theory and computation.

The role of electrostatics in the binding of small ligands to enzymes

Charles L. Brooks, Teresa Head-Gordon, C. Brooks, 1987 .

Effect of Hydrophobic Core Topology and Composition on the Structure and Kinetics of Star Polymers: A Molecular Dynamics Study.

Lisa E. Felberg, William Swope, T. Head-Gordon, 2017, The journal of physical chemistry. B.

Separable cooperative and localized translational motions of water confined by a chemically heterogeneous environment.

T. Head-Gordon, C. Malardier-Jugroot, T. Head‐Gordon, 2007, Physical chemistry chemical physics : PCCP.

Mutually polarizable QM/MM model with in situ optimized localized basis functions.

M. Head‐Gordon, T. Head-Gordon, Chris-Kriton Skylaris, 2019, The Journal of chemical physics.

Folded Proteins Inform the Development of Models for Intrinsically Disordered Proteins

Sara Y. Cheng, T. Head-Gordon, R. Vernon, 2020, 2007.06150.

Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold

T. Head-Gordon, V. Welborn, Wan-Lu Li, 2019, Nature Communications.

An Encapsulated Water Governs Catalysis in a Supramolecular Capsule for Reductive Elimination Reaction from Gold

T. Head-Gordon, V. Welborn, T. Head‐Gordon, 2019 .

Mechanism of Nucleation and Growth of Aβ40 Fibrils from All-Atom and Coarse-Grained Simulations.

T. Head-Gordon, Sukanya Sasmal, N. Schwierz, 2016, The journal of physical chemistry. B.

Structural transition of nanogel star polymers with pH by controlling PEGMA interactions with acid or base copolymers

Greg L. Hura, Lisa E. Felberg, William Swope, 2016 .

Learning Correlations between Internal Coordinates to Improve 3D Cartesian Coordinates for Proteins.

T. Head-Gordon, J. Forman-Kay, Ziqing Liu, 2022, Journal of chemical theory and computation.

Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase.

T. Head-Gordon, V. Welborn, T. Head‐Gordon, 2019, Journal of the American Chemical Society.

AutoDetect-mNP: An Unsupervised Machine Learning Algorithm for Automated Analysis of Transmission Electron Microscope Images of Metal Nanoparticles

A. Alivisatos, T. Head-Gordon, P. Alivisatos, 2020, JACS Au.

Strong Anisotropy in Liquid Water upon Librational Excitation Using Terahertz Laser Fields.

T. Head-Gordon, G. Schwaab, M. Havenith, 2018, The journal of physical chemistry. B.

Title: Long-range density correlations in liquid water at ambient conditions do not point to inhomogeneous structure; a small-a

Greg L. Hura, T. Head-Gordon, A. Soper, 2018 .

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis.

Daniel S. Levine, Paul R. Horn, M. Head‐Gordon, 2021, Annual review of physical chemistry.

Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03524a

T. Head-Gordon, L. Lammers, Luis Ruiz Pestana, 2018, Chemical science.

Integrating smFRET, SAXS and NMR data to infer structural ensembles of an intrinsically-disordered protein

T. Head-Gordon, C. Gradinaru, J. Forman-Kay, 2020 .

Integrating multiple experimental data to determine conformational ensembles of an intrinsically disordered protein

T. Head-Gordon, C. Gradinaru, J. Forman-Kay, 2020, bioRxiv.

A New Method for Treating Drude Polarization in Classical Molecular Simulation.

T. Head-Gordon, Alex Albaugh, T. Head‐Gordon, 2017, Journal of chemical theory and computation.

Representability problems for coarse-grained water potentials.

Margaret E. Johnson, A. Louis, T. Head-Gordon, 2007, The Journal of chemical physics.

method for generating side chain structural ensembles.

T. Head-Gordon, A. Bhowmick, T. Head‐Gordon, 2018 .

Embedding Aβ42 in heterogeneous membranes depends on cholesterol asymmetries.

T. Head-Gordon, P. Nerenberg, N. Liguori, 2013, Biophysical journal.

A benchmark dataset for Hydrogen Combustion

M. Head‐Gordon, T. Head-Gordon, Mojtaba Haghighatlari, 2022, Scientific data.

Driving forces for transmembrane alpha-helix oligomerization.

T. Head-Gordon, A. Sodt, T. Head‐Gordon, 2010, Biophysical journal.

Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets

M. Head‐Gordon, T. Head-Gordon, Jiashu Liang, 2022, 2209.04578.

Tribute to William C. Swope.

T. Head-Gordon, J. Rice, T. Head‐Gordon, 2014, The journal of physical chemistry. B.

The Quest for Accurate Liquid Water Properties from First Principles.

T. Head-Gordon, O. Marsalek, Luis Ruiz Pestana, 2018, The journal of physical chemistry letters.