A combined QM/MM approach to protein--ligand interactions: polarization effects of the HIV-1 protease on selected high affinity inhibitors.
about
CHARMM: the biomolecular simulation programInternal proton transfer in the external pyridoxal 5'-phosphate Schiff base in dopa decarboxylase.Unraveling the differences of the hydrolytic activity of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidase: a quantum mechanics-molecular mechanics modeling study.Binding affinity prediction with property-encoded shape distribution signaturesHydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field.Transition states of native and drug-resistant HIV-1 protease are the same.Proton transfer facilitated by ligand binding. An energetic analysis of the catalytic mechanism of Trypanosoma cruzi trans-sialidase.QM/MM molecular dynamics study of the galactopyranose → galactofuranose reaction catalysed by Trypanosoma cruzi UDP-galactopyranose mutase.Hybrid quantum mechanical/molecular mechanical molecular dynamics simulations of HIV-1 integrase/inhibitor complexes.Calculation of protein-ligand binding free energy by using a polarizable potential.Free energy study of the catalytic mechanism of Trypanosoma cruzi trans-sialidase. From the Michaelis complex to the covalent intermediate.Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies.Accounting for ligand conformational restriction in calculations of protein-ligand binding affinities.Molecular simulation methods in drug discovery: a prospective outlook.Insights into the mechanism of oxidation of dihydroorotate to orotate catalysed by human class 2 dihydroorotate dehydrogenase: a QM/MM free energy study.Refined models of New Delhi metallo-beta-lactamase-1 with inhibitors: an QM/MM modeling study.Quantum mechanics implementation in drug-design workflows: does it really help?A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity.Theoretical study of HOCl-catalyzed keto-enol tautomerization of β-cyclopentanedione in an explicit water environmentComparative amino acid decomposition analysis of potent type I p38α inhibitors.A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.Insights from QM/MM Modeling the 3D Structure of the 2009 H1N1 Influenza A Virus Neuraminidase and Its Binding Interactions with Antiviral Drugs.Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain.Basis set dependence of solute-solvent interaction energy of benzene in water: a HF/DFT study.Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A beta-lactamase.How accurate is the description of ligand-protein interactions by a hybrid QM/MM approach?A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energies.E-Pharmacophore filtering and molecular dynamics simulation studies in the discovery of potent drug-like molecules for Chronic Kidney Disease.
P2860
Q24658108-B39FB6C3-10D9-4359-B3A0-288A3F1588CCQ33685234-2E267E30-0E88-496E-8298-D0D9D2D49EC1Q33732570-115D7454-F1D9-4035-9AC1-6E53F79523D6Q33757755-2A759A89-0C8D-4DB5-A7E9-4894E46319F9Q33874112-D8CB0693-01D9-4594-A309-191952916582Q34031459-F09C11F6-AF3A-4F81-ABB2-E2C8678104DDQ34550867-E5AC904A-BC42-4EF0-ACB1-8C2F699D3A2AQ35315473-70448389-51C4-42A1-920D-D091F146C6C9Q36129079-748C66AD-7123-47B5-B145-16AD3D27C85EQ36609140-E1A934D2-23DF-4DEC-8A49-DAC91789ABFCQ37189253-748B6EC8-1D3F-48D6-B455-705F0916A09AQ38737287-6ABB1EC6-1F09-4D0C-800E-A0077B3A7DAAQ39343604-AE964C20-3B5E-4FEB-962F-533D1985EFE5Q39676629-3F98890F-F907-4695-9205-A07BE7351D66Q40823027-ADCADFC0-5E12-47A5-868F-EE9DA6657FA3Q40942612-69D5F520-A026-4631-B07D-B56930302837Q41633463-FC4CA358-2535-44DD-B9D3-179BCC879FC4Q41808100-3ECFA250-3EE8-4DDB-B62A-CF2FDB8A33F0Q42148725-B495864A-AF51-405E-B473-1864B6041FD3Q42151522-88BFE44D-D800-47D9-B738-08791BD0FC4FQ42181291-E760D35A-C281-459F-8C44-DFAAFAC4AD67Q42234902-0928C3A4-8EEA-40D7-96A0-57F90A246D15Q44461966-AF39AF02-EA1E-4641-A02D-4750ED208C42Q46728362-649E4700-1286-4710-8EBE-2E9759B34698Q46878444-81D52878-DE4C-4B42-ADA8-613B69ACD9D0Q47299688-0874268D-1B8A-4A67-B3ED-E2CD8A4F6892Q51605124-9D9A62C5-E8F3-427A-B844-49F420173E2FQ53811521-357AD257-9F43-44C1-BBF0-DFDA9ABB886E
P2860
A combined QM/MM approach to protein--ligand interactions: polarization effects of the HIV-1 protease on selected high affinity inhibitors.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh-hant
name
A combined QM/MM approach to p ...... cted high affinity inhibitors.
@en
A combined QM/MM approach to p ...... cted high affinity inhibitors.
@nl
type
label
A combined QM/MM approach to p ...... cted high affinity inhibitors.
@en
A combined QM/MM approach to p ...... cted high affinity inhibitors.
@nl
prefLabel
A combined QM/MM approach to p ...... cted high affinity inhibitors.
@en
A combined QM/MM approach to p ...... cted high affinity inhibitors.
@nl
P2093
P356
P1476
A combined QM/MM approach to p ...... cted high affinity inhibitors.
@en
P2093
Christian Hensen
Johannes C Hermann
Kwangho Nam
P304
P356
10.1021/JM0497343
P407
P577
2004-12-01T00:00:00Z