Lista de obras - Teresa Head-Gordon - Dominio Público Uruguay

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

artículo científico publicado en 2017

A Reactive Force Field with Coarse-Grained Electrons for Liquid Water

artículo científico publicado en 2020

A benchmark dataset for Hydrogen Combustion

artículo científico publicado en 2022

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

scientific article published on 01 June 2018

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

scientific article published on 27 February 2017

Accurate Classical Polarization Solution with No Self-Consistent Field Iterations

artículo científico publicado en 2017

An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage

artículo científico publicado en 2020

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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

C-GeM: Coarse-Grained Electron Model for Predicting the Electrostatic Potential in Molecules

scientific article published on 21 October 2019

Can electric fields drive chemistry for an aqueous microdroplet?

artículo científico publicado en 2022

Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces

artículo científico publicado en 2017

Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration

artículo científico publicado en 2019

Computational Design of Synthetic Enzymes

artículo científico publicado en 2018

Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach

artículo científico publicado en 2022

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

artículo científico publicado en 2019

Diels-Alder Reactions in Water Are Determined by Microsolvation

scientific article published on 03 December 2019

Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures.

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

artículo científico publicado en 2018

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

scientific article published on 29 October 2019

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

scientific article published on 02 August 2019

Higher-Order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable Models

artículo científico publicado en 2018

IDPConformerGenerator: A Flexible Software Suite for Sampling the Conformational Space of Disordered Protein States

artículo científico publicado en 2022

Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule

scientific article published on 28 November 2018

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

scientific article published on 21 January 2020

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

artículo científico publicado en 2017

Multiresolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography

scientific article published on 30 July 2019

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

scientific article published on 01 February 2019

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

scientific article published on 27 April 2022

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

artículo científico publicado en 2017

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

artículo científico publicado en 2018

Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields

artículo científico publicado en 2021

Solvent Entropy Contributions to Catalytic Activity in Designed and Optimized Kemp Eliminases.

artículo científico publicado en 2017

Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data

scientific article published on 31 July 2019

The Importance of the Scaffold for de Novo Enzymes: A Case Study with Kemp Eliminase

artículo científico publicado en 2017

The Quest for Accurate Liquid Water Properties from First Principles

artículo científico publicado en 2018

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

artículo científico publicado en 2019

Water is not a dynamic polydisperse branched polymer

scientific article published on 25 June 2019

Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence

artículo científico publicado en 2022

Lista de obras de Teresa Head-Gordon

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

A Reactive Force Field with Coarse-Grained Electrons for Liquid Water

A benchmark dataset for Hydrogen Combustion

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

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

Accurate Classical Polarization Solution with No Self-Consistent Field Iterations

An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage

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

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

C-GeM: Coarse-Grained Electron Model for Predicting the Electrostatic Potential in Molecules

Can electric fields drive chemistry for an aqueous microdroplet?

Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces

Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration

Computational Design of Synthetic Enzymes

Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach

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

Diels-Alder Reactions in Water Are Determined by Microsolvation

Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures.

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

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

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

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

Higher-Order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable Models

IDPConformerGenerator: A Flexible Software Suite for Sampling the Conformational Space of Disordered Protein States

Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule

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

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

Multiresolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography

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

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

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

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields

Solvent Entropy Contributions to Catalytic Activity in Designed and Optimized Kemp Eliminases.

Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data

The Importance of the Scaffold for de Novo Enzymes: A Case Study with Kemp Eliminase

The Quest for Accurate Liquid Water Properties from First Principles

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

Water is not a dynamic polydisperse branched polymer

Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence