about
PPD v1.0--an integrated, web-accessible database of experimentally determined protein pKa valuesConformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation EquilibriaGMCT : A Monte Carlo simulation package for macromolecular receptorsProton binding to proteins: a free-energy component analysis using a dielectric continuum model.Uncovering the determinants of a highly perturbed tyrosine pKa in the active site of ketosteroid isomerase.Benchmarking pK(a) prediction.Statistics and physical origins of pK and ionization state changes upon protein-ligand binding.A gating mechanism proposed from a simulation of a human alpha7 nicotinic acetylcholine receptorMolecular acidity: A quantitative conceptual density functional theory description.Structural analysis of alkaline β-mannanase from alkaliphilic Bacillus sp. N16-5: implications for adaptation to alkaline conditionsMultiple pH regime molecular dynamics simulation for pK calculations.Active site detection by spatial conformity and electrostatic analysis--unravelling a proteolytic function in shrimp alkaline phosphatase.Structural studies of FlaA1 from Helicobacter pylori reveal the mechanism for inverting 4,6-dehydratase activity.Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.Structural Insight into and Mutational Analysis of Family 11 Xylanases: Implications for Mechanisms of Higher pH Catalytic Adaptation.High-throughput pKa screening and prediction amenable for ADME profiling.Estimation of molecular acidity via electrostatic potential at the nucleus and valence natural atomic orbitals.Biomolecular simulation and modelling: status, progress and prospects.Computational analyses of the catalytic and heparin-binding sites and their interactions with glycosaminoglycans in glycoside hydrolase family 79 endo-β-D-glucuronidase (heparanase).Optimization of electrostatic interactions in protein-protein complexes.Efficient implementation of constant pH molecular dynamics on modern graphics processors.Electrostatic properties of protein-protein complexes.On the electrostatic component of protein-protein binding free energy.pKD: re-designing protein pKa values.Redesigning protein pKa values.Energy variational analysis of ions in water and channels: Field theory for primitive models of complex ionic fluids.Effects of protonation state of Asp181 and position of active site water molecules on the conformation of PTP1B.Contribution of inter-subunit interactions to the thermostability of Pyrococcus furiosus citrate synthase.Improved pKa calculations through flexibility based sampling of a water-dominated interaction scheme.Improvement of the acid stability of Bacillus licheniformis alpha amylase by error-prone PCR.Mutational and computational analysis of the role of conserved residues in the active site of a family 18 chitinase.Molecular determinants of major histocompatibility complex class I complex stability: shaping antigenic features through short and long range electrostatic interactions.irGPU.proton.Net: Irregular strong charge interaction networks of protonatable groups in protein molecules--a GPU solver using the fast multipole method and statistical thermodynamics.In silico modeling of the cryptic E2∼ubiquitin-binding site of E6-associated protein (E6AP)/UBE3A reveals the mechanism of polyubiquitin chain assembly.A Review of the Catalytic Mechanism of Human Manganese Superoxide Dismutase.Effect of the electrostatic surface potential on the oligomerization of full-length human recombinant prion protein at single-molecule level.Blind, one-eyed, or eagle-eyed? pKa calculations during blind predictions with staphylococcal nuclease.Estimation of Acid Dissociation Constants Using Graph Kernels
P2860
Q25257782-371B9F4F-7461-4204-80D1-82495873C8F7Q28550499-E7783F25-A97E-4A42-BA6F-81FAD1F89F75Q29041457-9AB04B89-C18C-41DA-A1DC-F27DC321EAD7Q30350529-E76B15C3-8135-466E-914F-A30E419656F3Q30682990-91DF89DB-3216-4FAF-996A-3901D6812773Q30817050-DF134CDB-4DD4-484C-A6F2-0EB1CEC19A01Q33696041-1BCEEDFE-6CB1-4E9D-A8AE-0A424157F6FCQ33784234-9090CFF9-C1DA-4259-B4A2-A75D74AAA0BFQ33793811-48805294-2087-4DA6-AD7D-99F500F0ED7BQ33855397-2296FCEB-582B-46A5-B9D4-F53AF7B1B6E7Q33925301-BC1A489C-7F08-4E30-98DD-359C580528B0Q34103089-ADBB4B9A-F24E-49EE-9642-8CCC68149668Q34519878-AE621806-1470-4AE8-BD7F-C4BE813309F2Q35382958-BC872FB0-3817-4F50-8533-C16298A4E8A9Q35687774-5CE79EFC-9D0F-4C24-87F0-37C87FF6168AQ36545057-4636D533-90AA-4CCF-A120-5C2E660E0B90Q37160796-A62083DA-97BE-456C-A0C3-133F3D406F45Q37210701-62A6D5AF-CC53-42ED-A27A-5902FFB4F860Q38333539-CBFCB049-E37A-4D06-8B42-186AA1F9920AQ39939285-47B58987-53DF-4481-AAC7-791DF5D4DE80Q41732481-947755CD-C640-4327-A530-2C77E43625D6Q41807344-80CE28BB-5FB8-45D2-A5C0-41AF3AF622FCQ41825118-6C9B1737-FAF6-4D90-A13E-A28F8F68514DQ41859157-9D588EF0-8C86-44F2-BA1B-C179462D3DA4Q42014561-57BF6D61-F202-4F99-BA54-610FB7B6856EQ42414567-54F6701F-329D-4EB6-B040-21ED824BEB05Q42680896-9DB4F54D-9E79-4DAE-914C-2AF43EF80F2CQ43030759-0ECDC400-227E-48C3-BC08-1EDEE3347B59Q43104982-9E7ACC26-A081-456A-B0E9-B0703002654CQ43884868-2BC53ECE-E9D4-4920-A8EC-16DDC295D80EQ44724575-5A81CB9D-C0BE-441C-B20A-E37FA5AD5E9DQ46573488-2028714C-21A6-4A2A-B3F3-7D1EEDB0EDEFQ47680070-7D9A81CE-441E-4EC7-A59F-8BAF350D9700Q47682400-7489B79A-A927-448E-91CB-A1504FAD7F70Q48132597-FAD6DA79-F838-474C-B6BA-5DCD8572BFBAQ51424687-3443E289-8F58-4E20-A151-0437E8877C6DQ51501247-3C721A51-4E28-4322-BE87-ECA7C5EF9922Q56916354-F892B2B7-FF54-4BE4-84C7-9CC76A158C8E
P2860
description
2003 nî lūn-bûn
@nan
2003年の論文
@ja
2003年論文
@yue
2003年論文
@zh-hant
2003年論文
@zh-hk
2003年論文
@zh-mo
2003年論文
@zh-tw
2003年论文
@wuu
2003年论文
@zh
2003年论文
@zh-cn
name
Calculating pKa values in enzyme active sites.
@ast
Calculating pKa values in enzyme active sites.
@en
type
label
Calculating pKa values in enzyme active sites.
@ast
Calculating pKa values in enzyme active sites.
@en
prefLabel
Calculating pKa values in enzyme active sites.
@ast
Calculating pKa values in enzyme active sites.
@en
P2860
P356
P1433
P1476
Calculating pKa values in enzyme active sites.
@en
P2093
Jens Erik Nielsen
P2860
P304
P356
10.1110/PS.03114903
P577
2003-09-01T00:00:00Z