Kirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fields

Polarizable Empirical Force Field for Acyclic Polyalcohols Based on the Classical Drude Oscillator

(2013) Xibing He et al.   BIOPOLYMERS

Six-site polarizable model of water based on the classical Drude oscillator

(2013) Wenbo Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data

(2013) Lei Huang et al.   Journal of Chemical Theory and Computation

A Drude Polarizable Model for Liquid Hydrogen Sulfide

(2013) Saleh Riahi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field

(2012) Yun Luo et al.   FARADAY DISCUSSIONS

On the accurate calculation of the dielectric constant from molecular dynamics simulations: The case of SPC/E and SWM4-DP water

(2011) Orsolya Gereben et al.   CHEMICAL PHYSICS LETTERS

A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides

(2011) Moon Bae Gee et al.   Journal of Chemical Theory and Computation

A Kirkwood–Buff force field for the aromatic amino acids

(2011) Elizabeth A. Ploetz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Recent developments and applications of the CHARMM force fields

(2011) Xiao Zhu et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

(2010) Haibo Yu et al.   Journal of Chemical Theory and Computation

Polarizable empirical force field for sulfur-containing compounds based on the classical Drude oscillator model

(2010) Xiao Zhu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nonadditive Empirical Force Fields for Short-Chain Linear Alcohols: Methanol to Butanol. Hydration Free Energetics and Kirkwood−Buff Analysis Using Charge Equilibration Models

(2010) Yang Zhong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers

(2009) Christopher M. Baker et al.   JOURNAL OF MOLECULAR MODELING

A Kirkwood−Buff Derived Force Field for Thiols, Sulfides, and Disulfides

(2009) Nikolaos Bentenitis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

(2009) Pedro E. M. Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

On the Kirkwood–Buff inversion procedure

(2008) Paul E. Smith   JOURNAL OF CHEMICAL PHYSICS

Re-Evaluation of the Reported Experimental Values of the Heat of Vaporization of N-Methylacetamide

(2008) Alexander D. MacKerell et al.   Journal of Chemical Theory and Computation

Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator

(2008) Pedro E. M. Lopes et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Understanding the Dielectric Properties of Liquid Amides from a Polarizable Force Field

(2008) Edward Harder et al.   JOURNAL OF PHYSICAL CHEMISTRY B