MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling. - Wikidata - awgldk - TriplyDB

MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.

MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.

http://www.wikidata.org/entity/Q42541149

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Analyzing effects of naturally occurring missense mutations Crystal Structure of Bovine CD1b3 with Endogenously Bound Ligands Molecular mechanisms for generating transmembrane proton gradients Rational design of small-molecule stabilizers of spermine synthase dimer by virtual screening and free energy-based approach In silico and in vitro investigations of the mutability of disease-causing missense mutation sites in spermine synthase Microscopic basis for kinetic gating in Cytochrome c oxidase: insights from QM/MM analysis.Protonation states and catalysis: Molecular dynamics studies of intermediates in tryptophan synthase.Structural analysis of alkaline β-mannanase from alkaliphilic Bacillus sp. N16-5: implications for adaptation to alkaline conditions NMR Determination of Protein pK(a) Values in the Solid State Multiple pH regime molecular dynamics simulation for pK calculations.Characterizing the proton loading site in cytochrome c oxidase.Bluues: a program for the analysis of the electrostatic properties of proteins based on generalized Born radii.Identification of key residues for pH dependent activation of violaxanthin de-epoxidase from Arabidopsis thaliana.Pseudorevertants of a Semliki forest virus fusion-blocking mutation reveal a critical interchain interaction in the core trimer Agonist and antagonist binding to the nuclear vitamin D receptor: dynamics, mutation effects and functional implications.Charge transport in the ClC-type chloride-proton anti-porter from Escherichia coli.Halorhodopsin pumps Cl- and bacteriorhodopsin pumps protons by a common mechanism that uses conserved electrostatic interactions.Enhancing human spermine synthase activity by engineered mutations Multi-haem cytochromes in Shewanella oneidensis MR-1: structures, functions and opportunities.Factors controlling the redox potential of ZnCe6 in an engineered bacterioferritin photochemical 'reaction centre'.Assessing the native state conformational distribution of ubiquitin by peptide acidity A missense mutation in CLIC2 associated with intellectual disability is predicted by in silico modeling to affect protein stability and dynamics.Achieving peptide binding specificity and promiscuity by loops: case of the forkhead-associated domain.On the development of protein pKa calculation algorithms.Developing hybrid approaches to predict pKa values of ionizable groups Progress in the prediction of pKa values in proteins Ensembler: Enabling High-Throughput Molecular Simulations at the Superfamily Scale Molecular Dynamics Driven Design of pH-Stabilized Mutants of MNEI, a Sweet Protein H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations Rapid calculation of protein pKa values using Rosetta.Protein dielectric environment modulates the electron-transfer pathway in photosynthetic reaction centers.Visualizing the tunnel in tryptophan synthase with crystallography: Insights into a selective filter for accommodating indole and rejecting water Switches of hydrogen bonds during ligand-protein association processes determine binding kinetics.Effects of histidine protonation and rotameric states on virtual screening of M. tuberculosis RmlC.Electrostatic effects on proton coupled electron transfer in oxomanganese complexes inspired by the oxygen-evolving complex of photosystem II.Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase.Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins.The pKa Cooperative: a collaborative effort to advance structure-based calculations of pKa values and electrostatic effects in proteins.Protonation and pK changes in protein-ligand binding.Protonation of key acidic residues is critical for the K⁺-selectivity of the Na/K pump.

P2860

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P2860

MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.

http://www.wikidata.org/entity/Q42541149

description

2009 nî lūn-bûn

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2009年の論文

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2009年論文

@yue

2009年論文

@zh-hant

2009年論文

@zh-hk

2009年論文

@zh-mo

2009年論文

@zh-tw

2009年论文

@wuu

2009年论文

@zh

2009年论文

@zh-cn

name

MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.

@en

MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.

@nl

type

label

MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.

@en

MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.

@nl

prefLabel

MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.

@en

MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.

@nl

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Journal of Computational Chemistry

P1476

MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.

@en

P2093

Junjun Mao

http://www.w3.org/2001/XMLSchema#string

M R Gunner

http://www.w3.org/2001/XMLSchema#string

Yifan Song

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P2860

PPD v1.0--an integrated, web-accessible database of experimentally determined protein pKa values

Rotamer libraries in the 21st century

Structural interpretation of pH and salt-dependent processes in proteins with computational methods

Calculations of electrostatic interactions in biological systems and in solutions

Protonation of interacting residues in a protein by a Monte Carlo method: application to lysozyme and the photosynthetic reaction center of Rhodobacter sphaeroides

Macroscopic electrostatic models for protonation states in proteins

pKa calculations suggest storage of an excess proton in a hydrogen-bonded water network in bacteriorhodopsin

Classical electrostatics in biology and chemistry

Very fast empirical prediction and rationalization of protein pKa values

Electrostatic calculations of amino acid titration and electron transfer, Q-AQB-->QAQ-B, in the reaction center

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2231-2247

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scholarly article

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10.1002/JCC.21222

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14

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30

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2009-11-01T00:00:00Z

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19274707

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