Literature DB >> 26579779

Correction to Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations.

David L Mobley, Christopher I Bayly, Matthew D Cooper, Michael R Shirts, Ken A Dill.   

Abstract

Entities:  

Year:  2015        PMID： 26579779      PMCID： PMC4675652          DOI： 10.1021/acs.jctc.5b00154

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN： 1549-9618            Impact factor:   6.006


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  2 in total

1.  FreeSolv: a database of experimental and calculated hydration free energies, with input files.

Authors:  David L Mobley; J Peter Guthrie
Journal:  J Comput Aided Mol Des       Date:  2014-06-14       Impact factor: 3.686

2.  Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations.

Authors:  David L Mobley; Christopher I Bayly; Matthew D Cooper; Michael R Shirts; Ken A Dill
Journal:  J Chem Theory Comput       Date:  2009-02-10       Impact factor: 6.006
  2 in total
  5 in total

1.  A fast and high-quality charge model for the next generation general AMBER force field.

Authors:  Xibing He; Viet H Man; Wei Yang; Tai-Sung Lee; Junmei Wang
Journal:  J Chem Phys       Date:  2020-09-21       Impact factor: 3.488

2.  An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.

Authors:  Samarjeet Prasad; Jing Huang; Qiao Zeng; Bernard R Brooks
Journal:  J Comput Aided Mol Des       Date:  2018-10-01       Impact factor: 3.686

3.  Electrostatic component of binding energy: Interpreting predictions from poisson-boltzmann equation and modeling protocols.

Authors:  Arghya Chakavorty; Lin Li; Emil Alexov
Journal:  J Comput Chem       Date:  2016-08-21       Impact factor: 3.376

4.  Toward In Silico Prediction of CO2 Diffusion in Champagne Wines.

Authors:  Mohamed Ahmed Khaireh; Gérard Liger-Belair; David A Bonhommeau
Journal:  ACS Omega       Date:  2021-04-20

5.  A Closed-Form, Analytical Approximation for Apparent Surface Charge and Electric Field of Molecules.

Authors:  Dan E Folescu; Alexey V Onufriev
Journal:  ACS Omega       Date:  2022-07-19
  5 in total

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