MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.
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Analyzing effects of naturally occurring missense mutationsCrystal Structure of Bovine CD1b3 with Endogenously Bound LigandsMolecular mechanisms for generating transmembrane proton gradientsRational design of small-molecule stabilizers of spermine synthase dimer by virtual screening and free energy-based approachIn silico and in vitro investigations of the mutability of disease-causing missense mutation sites in spermine synthaseMicroscopic 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 conditionsNMR Determination of Protein pK(a) Values in the Solid StateMultiple 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 trimerAgonist 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 mutationsMulti-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 acidityA 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 groupsProgress in the prediction of pKa values in proteinsEnsembler: Enabling High-Throughput Molecular Simulations at the Superfamily ScaleMolecular Dynamics Driven Design of pH-Stabilized Mutants of MNEI, a Sweet ProteinH++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulationsRapid 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 waterSwitches 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.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
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
P2093
P2860
P356
P1476
MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.
@en
P2093
Junjun Mao
M R Gunner
Yifan Song
P2860
P304
P356
10.1002/JCC.21222
P577
2009-11-01T00:00:00Z