Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles

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

Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

(2014) Filippo Lipparini et al.   JOURNAL OF CHEMICAL PHYSICS

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

(2014) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Screened Electrostatic Interactions in Molecular Mechanics

(2014) Bo Wang et al.   Journal of Chemical Theory and Computation

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field

(2014) Mike Devereux et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics

(2014) Aude Marjolin et al.   JOURNAL OF MOLECULAR MODELING

S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations

(2014) Robin Chaudret et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Classical Electrostatics for Biomolecular Simulations

(2013) G. Andrés Cisneros et al.   CHEMICAL REVIEWS

A Variational Linear-Scaling Framework to Build Practical, Efficient Next-Generation Orbital-Based Quantum Force Fields

(2013) Timothy J. Giese et al.   Journal of Chemical Theory and Computation

Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives

(2013) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Activities at the Universal Protein Resource (UniProt)

(2013)   NUCLEIC ACIDS RESEARCH

Modeling Structural Coordination and Ligand Binding in Zinc Proteins with a Polarizable Potential

(2012) Jiajing Zhang et al.   Journal of Chemical Theory and Computation

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

(2011) Lars Goerigk et al.   CHEMPHYSCHEM

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

(2011) Pengyu Ren et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Electrostatic Damping Functions and the Penetration Energy

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

Origin of the Surprising Enhancement of Electrostatic Energies by Electron-Donating Substituents in Substituted Sandwich Benzene Dimers

(2011) Edward G. Hohenstein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field

(2010) Johnny C. Wu et al.   Journal of Chemical Theory and Computation

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

New intermolecular benchmark calculations on the water dimer: SAPT and supermolecular post-Hartree-Fock approaches

(2009) P. Reinhardt et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Gaussian Multipole Model (GMM)

(2009) Dennis M. Elking et al.   Journal of Chemical Theory and Computation

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

General Methodology to Optimize Damping Functions to Account for Charge Penetration Effects in Electrostatic Calculations Using Multicentered Multipolar Expansions

(2007) Araken S. Werneck et al.   JOURNAL OF PHYSICAL CHEMISTRY A