About: Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process

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scientific article published on 01 December 1986

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в грудні 1986 (uk) article scientifique publié en 1986 (fr) artículu científicu espublizáu n'avientu de 1986 (ast) scientific article published on 01 December 1986 (en) im Dezember 1986 veröffentlicher wissenschaftlicher Artikel (de)
publication date	wds:Q68987629-70EE98E2-3A27-4EF2-9F66-2B7DB601EB85
publication date	1986-12-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q68987629-A57A1F91-CA38-4815-8534-C4C749AC8B5D
language of work or name	English
cites work	wds:Q68987629-4610C89E-3C8C-4DCD-A18C-2C21A4D1F6BF wds:Q68987629-6A5A6189-E35B-4FF5-AF77-60EF71171A4A wds:Q68987629-7C3D5609-F333-4B57-BA5B-A8AA1943877F wds:Q68987629-F48628F8-6973-41E7-8670-617FAD0F60E7 wds:Q68987629-F84236D9-E345-4324-97DE-27A591C81838
cites work	Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme Crystallographic refinement of the structure of bovine pancreatic trypsin inhibitor at l.5 Å resolution Calculations of electrostatic interactions in biological systems and in solutions Toward computer-aided site-directed mutagenesis of enzymes Dynamics of enzymatic reactions
author name string	wds:Q68987629-9EE44442-441D-4C4F-9619-4BFF07F7CC7B
author name string	G King
rdfs:label	Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process (en) Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process (nl)
skos:prefLabel	Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process (en) Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process (nl)
name	Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process (en) Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process (nl)
author	wds:Q68987629-5FA8DCA2-DF8F-49A4-9698-D7AE19DB235E wds:Q68987629-FEE5F2AF-D9FD-4CDF-8B8F-527CF514368E
author	Arieh Warshel Fredy Sussman
title	wds:Q68987629-A0B57975-9DC8-4353-A0BF-BEE67446B6DB
title	Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process (en)
page(s)	wds:Q68987629-075F30CB-5437-427E-9FB9-E6C71A283F86
page(s)	8368-8372
instance of	wds:Q68987629-82E62607-909D-469B-B0C7-1010E18D06BC
instance of	scholarly article
PubMed ID	wds:Q68987629-75F58DAB-60D7-4B79-ACB7-B93682F45303
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/2435316
PubMed ID	2435316
published in	wds:Q68987629-D1ABF9EF-06BB-433D-A5B3-E925CD2F5DA3
published in	Biochemistry
issue	wds:Q68987629-04887671-C0A4-4DFE-9665-B3B273C4CBA7
volume	wds:Q68987629-5982853D-FF15-44A1-BC81-54DD5831C31F
issue	26
volume	25
DOI	wds:Q68987629-874C32E3-820C-4BBB-8B6D-94F331C01E88
DOI	http://dx.doi.org/10.1021/BI00374A006
DOI	10.1021/BI00374A006
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q68987629
is cites work of	Predicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding Site The barrier for proton transport in aquaporins as a challenge for electrostatic models: the role of protein relaxation in mutational calculations Crystal structure of the pristine peroxidase ferryl center and its relevance to proton-coupled electron transfer Binding of small-molecule ligands to proteins: "what you see" is not always "what you get". Why ion pair reversal by protein engineering is unlikely to succeed Conformational change of the methionine 20 loop of Escherichia coli dihydrofolate reductase modulates pKa of the bound dihydrofolate Free energy simulations come of age: protein-ligand recognition Simulation analysis of the stability mutant R96H of T4 lysozyme. Specific amino acid recognition by aspartyl-tRNA synthetase studied by free energy simulations 1 1A. R. Fersht Simulating electrostatic energies in proteins: perspectives and some recent studies of pKas, redox, and other crucial functional properties. Realistic simulations of proton transport along the gramicidin channel: demonstrating the importance of solvation effects Using a charging coordinate in studies of ionization induced partial unfolding Role of arginine-38 in regulation of the cytochrome c oxidation-reduction equilibrium Molecular dynamics simulations of biological reactions Energetics of ion permeation through membrane channels. Solvation of Na+ by gramicidin A. Modeling and simulation of ion channels Molecular determinants of cardiac myocyte performance as conferred by isoform-specific TnI residues Electrostatic contributions to molecular free energies in solution Developing polarized protein-specific charges for protein dynamics: MD free energy calculation of pKa shifts for Asp26/Asp20 in thioredoxin Remarkable rate enhancement of orotidine 5'-monophosphate decarboxylase is due to transition-state stabilization rather than to ground-state destabilization. Electrostatic control of charge separation in bacterial photosynthesis Effect of the Asn52----Ile mutation on the redox potential of yeast cytochrome c. Theory and experiment Toward theoretical analysis of long-range proton transfer kinetics in biomolecular pumps On the origin of the electrostatic barrier for proton transport in aquaporin Structure and function of channels and channelogs as studied by computational chemistry Reorganization energy of the initial electron-transfer step in photosynthetic bacterial reaction centers Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies Coarse-grained (multiscale) simulations in studies of biophysical and chemical systems What are the dielectric "constants" of proteins and how to validate electrostatic models? Modeling electrostatic effects in proteins Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress Evaluation of catalytic free energies in genetically modified proteins Through the channel and around the channel: Validating and comparing microscopic approaches for the evaluation of free energy profiles for ion penetration through ion channels Electrostatic effects in macromolecules: fundamental concepts and practical modeling. Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent Capturing the energetics of water insertion in biological systems: the water flooding approach Magnesium-cationic dummy atom molecules enhance representation of DNA polymerase beta in molecular dynamics simulations: improved accuracy in studies of structural features and mutational effects On the ion selectivity in Ca-binding proteins: the cyclo(-L-Pro-Gly-)3 peptide as a model Polarizable Force Fields: History, Test Cases, and Prospects Dipoles localized at helix termini of proteins stabilize charges Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models Deciphering the role of glucosamine-6-phosphate in the riboswitch action of glmS ribozyme On the energetics of ATP hydrolysis in solution On the mechanism of hydrolysis of phosphate monoesters dianions in solutions and proteins A computational study of ion binding and protonation states in the KcsA potassium channel. Simulations of ion current in realistic models of ion channels: the KcsA potassium channel Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism Calculation of free‐energy differences from computer simulations of initial and final states

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