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

SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

(2021) Martin Amezcua et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields

(2021) Sehr Naseem-Khan et al.   Journal of Chemical Theory and Computation

Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields

(2020) Ye Ding et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

AMOEBA+ Classical Potential for Modeling Molecular Interactions

(2019) Chengwen Liu et al.   Journal of Chemical Theory and Computation

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

(2019) Akshaya K. Das et al.   Journal of Chemical Theory and Computation

New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

(2018) Mary J. Van Vleet et al.   Journal of Chemical Theory and Computation

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

(2018) Akshaya K. Das et al.   Journal of Chemical Theory and Computation

Estimating and modeling charge transfer from the SAPT induction energy

(2017) Shi Deng et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate Classical Polarization Solution with No Self-Consistent Field Iterations

(2017) Alex Albaugh et al.   Journal of Physical Chemistry Letters

An optimized charge penetration model for use with the AMOEBA force field

(2017) Joshua A. Rackers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Advanced models for water simulations

(2017) Omar Demerdash et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory

(2016) Jesse G. McDaniel et al.   Annual Review of Physical Chemistry

Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields

(2016) Mary J. Van Vleet et al.   Journal of Chemical Theory and Computation

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

(2016) Yuezhi Mao et al.   Journal of Chemical Theory and Computation

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

(2016) Jing Huang et al.   NATURE METHODS

Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

(2016) Paul R. Horn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions

(2015) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

(2015) Alex Albaugh et al.   JOURNAL OF CHEMICAL PHYSICS

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

(2015) Qiantao Wang et al.   Journal of Chemical Theory and Computation

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

(2015) Marie L. Laury et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model

(2014) Jing Huang et al.   Journal of Physical Chemistry Letters

Advanced Potential Energy Surfaces for Condensed Phase Simulation

(2013) Omar Demerdash et al.   Annual Review of Physical Chemistry

Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator

(2013) Pedro E. M. Lopes et al.   Journal of Chemical Theory and Computation

Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory

(2013) Jesse G. McDaniel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Systematic Improvement of a Classical Molecular Model of Water

(2013) Lee-Ping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential

(2012) Bo Wang et al.   Journal of Chemical Theory and Computation

New Interaction Parameters for Charged Amino Acid Side Chains in the GROMOS Force Field

(2012) Maria M. Reif et al.   Journal of Chemical Theory and Computation

Accurate Intermolecular Potentials with Physically Grounded Electrostatics

(2011) Maxim Tafipolsky et al.   Journal of Chemical Theory and Computation

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

(2011) Paul S. Nerenberg et al.   Journal of Chemical Theory and Computation

New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters

(2011) Bruno A. C. Horta et al.   Journal of Chemical Theory and Computation

Electrostatic Damping Functions and the Penetration Energy

(2011) Anthony J. Stone   JOURNAL OF PHYSICAL CHEMISTRY A

Including Charge Penetration Effects in Molecular Modeling

(2010) Bo Wang et al.   Journal of Chemical Theory and Computation

Improved side-chain torsion potentials for the Amber ff99SB protein force field

(2010) Kresten Lindorff-Larsen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Damping functions in the effective fragment potential method

(2009) Lyudmila V. Slipchenko† et al.   MOLECULAR PHYSICS

Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding

(2008) G. A. Cisneros et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY