Literature DB >> 26593015

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

Maria M Reif1, Philippe H Hünenberger2, Chris Oostenbrink1.   

Abstract

Year:  2012        PMID： 26593015     DOI： 10.1021/ct300156h

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


× No keyword cloud information.
  63 in total

1.  Computational and Experimental Studies of Inhibitor Design for Aldolase A.

Authors:  Rui Qi; Brandon Walker; Zhifeng Jing; Maiya Yu; Gabriel Stancu; Ramakrishna Edupuganti; Kevin N Dalby; Pengyu Ren
Journal:  J Phys Chem B       Date:  2019-07-03       Impact factor: 2.991

2.  Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects.

Authors:  Gabriel J Rocklin; David L Mobley; Ken A Dill; Philippe H Hünenberger
Journal:  J Chem Phys       Date:  2013-11-14       Impact factor: 3.488

3.  Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator.

Authors:  Fang-Yu Lin; Pedro E M Lopes; Edward Harder; Benoît Roux; Alexander D MacKerell
Journal:  J Chem Inf Model       Date:  2018-04-17       Impact factor: 4.956

4.  Molecular dynamics simulations of highly crowded amino acid solutions: comparisons of eight different force field combinations with experiment and with each other.

Authors:  Casey T Andrews; Adrian H Elcock
Journal:  J Chem Theory Comput       Date:  2013-10-08       Impact factor: 6.006

5.  Absolute hydration free energies of blocked amino acids: implications for protein solvation and stability.

Authors:  Gerhard König; Stefan Bruckner; Stefan Boresch
Journal:  Biophys J       Date:  2013-01-22       Impact factor: 4.033

6.  On the use of one-step perturbation to investigate the dependence of NOE-derived atom-atom distance bound violations of peptides upon a variation of force-field parameters.

Authors:  Zhixiong Lin; Chris Oostenbrink; Wilfred F van Gunsteren
Journal:  Eur Biophys J       Date:  2014-02-07       Impact factor: 1.733

7.  Accurate PDZ/Peptide Binding Specificity with Additive and Polarizable Free Energy Simulations.

Authors:  Nicolas Panel; Francesco Villa; Ernesto J Fuentes; Thomas Simonson
Journal:  Biophys J       Date:  2018-03-13       Impact factor: 4.033

8.  Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field.

Authors:  Zhifeng Jing; Rui Qi; Chengwen Liu; Pengyu Ren
Journal:  J Chem Phys       Date:  2017-10-28       Impact factor: 3.488

9.  All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water.

Authors:  Yandong Huang; Wei Chen; Jason A Wallace; Jana Shen
Journal:  J Chem Theory Comput       Date:  2016-10-24       Impact factor: 6.006

10.  Peppy: A virtual reality environment for exploring the principles of polypeptide structure.

Authors:  David G Doak; Gareth S Denyer; Juliet A Gerrard; Joel P Mackay; Jane R Allison
Journal:  Protein Sci       Date:  2019-11-11       Impact factor: 6.725
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.