H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations
about
Alternate splicing of dysferlin C2A confers Ca²⁺-dependent and Ca²⁺-independent binding for membrane repairA gating mechanism for Pi release governs the mRNA unwinding by eIF4AI during translation initiation.Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor bindingStructure of the epimerization domain of tyrocidine synthetase AVisualizing phosphodiester-bond hydrolysis by an endonucleaseDirected divergent evolution of a thermostable D-tagatose epimerase towards improved activity for two hexose substratesStructure and reaction mechanism of a novel enone reductaseCryo-EM structure of a human cytoplasmic actomyosin complex at near-atomic resolutionStructure of the F-actin-tropomyosin complexDistance-Based Configurational Entropy of Proteins from Molecular Dynamics SimulationsThermal adaptation of conformational dynamics in ribonuclease HInteraction between trehalose and MTHase from Sulfolobus solfataricus studied by theoretical computation and site-directed mutagenesisA Structural Model of the Human α7 Nicotinic Receptor in an Open ConformationHow Intrinsic Molecular Dynamics Control Intramolecular Communication in Signal Transducers and Activators of Transcription Factor STAT5Protein-Ligand Electrostatic Binding Free Energies from Explicit and Implicit SolvationHow Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-MethyltransferaseAll-Atom Molecular Dynamics of Virus Capsids as Drug TargetsBuilding a virtual ligand screening pipeline using free software: a surveyPredictive approach for protein aggregation: Correlation of protein surface characteristics and conformational flexibility to protein aggregation propensity.Conformational flexibility related to enzyme activity: evidence for a dynamic active-site gatekeeper function of Tyr(215) in Aerococcus viridans lactate oxidase.Molecular dynamics simulations and modelling of the residue interaction networks in the BRAF kinase complexes with small molecule inhibitors: probing the allosteric effects of ligand-induced kinase dimerization and paradoxical activation.Exploring Molecular Mechanisms of Paradoxical Activation in the BRAF Kinase Dimers: Atomistic Simulations of Conformational Dynamics and Modeling of Allosteric Communication Networks and Signaling Pathways.Molecular mechanism of carbon nanotube to activate Subtilisin Carlsberg in polar and non-polar organic mediapH-Dependent absorption spectrum of a protein: a minimal electrostatic model of Anabaena sensory rhodopsin.The alteration of the C-terminal region of human frataxin distorts its structural dynamics and function.Modular Architecture and Unique Teichoic Acid Recognition Features of Choline-Binding Protein L (CbpL) Contributing to Pneumococcal PathogenesisIn search of tail-anchored protein machinery in plants: reevaluating the role of arsenite transporters.Two-step ATP-driven opening of cohesin headDifferent pH-dependencies of the two synaptic adhesion molecules N-cadherin and cadherin-11 and the possible functional implication for long-term potentiation.Data for molecular dynamics simulations of B-type cytochrome c oxidase with the Amber force fieldMolecular Dynamics Study of Helicobacter pylori Urease.Evidence from molecular dynamics simulations of conformational preorganization in the ribonuclease H active site.Structural basis for the recruitment and activation of the Legionella phospholipase VipD by the host GTPase Rab5.Recent development and application of constant pH molecular dynamicsSpeed of conformational change: comparing explicit and implicit solvent molecular dynamics simulationsA partition function approximation using elementary symmetric functions.VP40 of the Ebola Virus as a Target for EboV Therapy: Comprehensive Conformational and Inhibitor Binding Landscape from Accelerated Molecular Dynamics.New insights into the binding and catalytic mechanisms of Bacillus thuringiensis lactonase: insights into B. thuringiensis AiiA mechanism.Protocols utilizing constant pH molecular dynamics to compute pH-dependent binding free energiesIn silico insights into protein-protein interactions and folding dynamics of the saposin-like domain of Solanum tuberosum aspartic protease.
P2860
Q24339610-3400C0A7-6701-4DD2-9C4B-6B1C318F86AAQ27325656-2CCC031F-5C01-4223-9BE8-39CA28A1E4ACQ27677074-B734F7C3-C2E9-4F01-BB7D-74BB6A0B2135Q27690209-6586E17C-5EC2-465C-B62D-6D81F0CF5C27Q27696542-B2FEB73F-33D3-44CD-BC0C-18EBD5BDFAF8Q27697906-0058AA00-AA5F-42A7-91EA-9DCBA19BC53DQ27698042-BC15B6CC-555F-4DEE-B07D-AF0C755B5095Q27712437-D2BCB7C7-2C16-4460-B87D-E6447C044436Q28253185-34C8F69F-49C6-4825-A583-138DC49378EFQ28383547-63540123-05A9-46F1-9989-9FE01DEB9BA4Q28534069-C224D7A3-E8EF-487A-9439-4613B749F3FAQ28534742-1DE6DC6B-C1E7-4B62-B529-9ED066588F47Q28546747-72F9D26D-6A29-4FE3-8776-B7AD694CA1B4Q28551904-7B50CF08-DE6D-43D1-8272-923C374BDC10Q28817868-206E88F2-69D7-4163-AB0B-3FFE52BEE161Q28821486-630805AA-3C30-4CF0-845D-4164CD863ADCQ28833669-97197CD5-BD92-4FB0-BA4E-6A2D827F88CAQ30044592-7116C8FC-4AC2-4D74-97C9-7D976F5EEEC0Q30384220-4E36D710-BFEB-486C-A528-0D778433FBA4Q30389277-BC9637D1-52E3-4E64-8DE2-9720241D4144Q30391310-BE808498-63F6-409D-984E-B04B35315779Q30395364-AF5F083F-61B2-44F1-A7DF-41BD77887F5CQ30395513-2044B6DA-50CF-4952-AE1E-9FB6DF31993FQ30402109-4D35B29B-B9A8-4788-BA1A-04596A281125Q30830554-F1514867-A220-4193-ADD9-1F77DBA575B7Q30830779-3E1C1475-BEBC-4471-B342-0B83D95DDC01Q30844370-45B49AB1-F6D4-4EAB-9206-536DCE479177Q30855484-13E36AAE-8DD1-42C9-A432-BC736FCEECCBQ31116679-01AE072A-A0CF-4703-A2D7-D60199206EF8Q31122812-438F7FB0-3376-43C8-B8C8-2A4283400F71Q33609190-B18554C0-DDDF-4E05-BAB6-ECBB48929CE4Q33654266-E852CF58-B5BA-4EE7-9857-AA55898519E7Q34120152-B6E465B4-B3B7-4CA6-AB4D-15FA73D1B101Q34300732-F70B60DB-BC84-4565-B4AF-F6DD237E5D8BQ34466761-C5E889BB-A7FF-4988-9A3E-4BF2A2EE5386Q34516474-319D18FB-02EF-484B-B0E5-0ABE8BC1C386Q34550378-6C88FE34-0A5D-4C28-B44F-B1F7E86BCDAFQ34995073-D6B298B6-85CC-4929-9E72-761560BB4D87Q35013427-CC695106-C1BD-4790-AFA9-62815BB612D8Q35238167-DF3168EA-4FB4-41B0-BF01-03B3CD03AB50
P2860
H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
H++ 3.0: automating pK predict ...... cular modeling and simulations
@ast
H++ 3.0: automating pK predict ...... cular modeling and simulations
@en
type
label
H++ 3.0: automating pK predict ...... cular modeling and simulations
@ast
H++ 3.0: automating pK predict ...... cular modeling and simulations
@en
prefLabel
H++ 3.0: automating pK predict ...... cular modeling and simulations
@ast
H++ 3.0: automating pK predict ...... cular modeling and simulations
@en
P2860
P356
P1476
H++ 3.0: automating pK predict ...... cular modeling and simulations
@en
P2093
Alexey V Onufriev
Boris Aguilar
P2860
P304
P356
10.1093/NAR/GKS375
P407
P433
Web Server issue
P577
2012-05-08T00:00:00Z