Detalles de la búsqueda
1.
Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transfer.
J Comput Chem
; 35(19): 1411-7, 2014 Jul 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-24798860
2.
Quantum and classical simulations of orotidine monophosphate decarboxylase: support for a direct decarboxylation mechanism.
Biochemistry
; 52(25): 4382-90, 2013 Jun 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-23692207
3.
Conserved interactions required for inhibition of the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).
Sci Rep
; 10(1): 20808, 2020 11 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-33257760
4.
Free energy simulations of active-site mutants of dihydrofolate reductase.
J Phys Chem B
; 119(3): 906-16, 2015 Jan 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-25382260
5.
How Accurate Are Transition States from Simulations of Enzymatic Reactions?
J Chem Theory Comput
; 10(5): 1863-1871, 2014 May 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-24860275
6.
Challenges in computational studies of enzyme structure, function and dynamics.
J Mol Graph Model
; 54: 62-79, 2014 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-25306098
7.
Collective Reaction Coordinate for Hybrid Quantum and Molecular Mechanics Simulations: A Case Study of the Hydride Transfer in Dihydrofolate Reductase.
J Chem Theory Comput
; 8(7): 2484-96, 2012 Jul 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-26588977
8.
Momentum Distribution as a Fingerprint of Quantum Delocalization in Enzymatic Reactions: Open-Chain Path-Integral Simulations of Model Systems and the Hydride Transfer in Dihydrofolate Reductase.
J Chem Theory Comput
; 8(4): 1223-34, 2012 Apr 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-26596739
9.
Hybrid Quantum and Classical Simulations of the Formate Dehydrogenase Catalyzed Hydride Transfer Reaction on an Accurate Semiempirical Potential Energy Surface.
J Chem Theory Comput
; 8(11): 4786-96, 2012 Nov 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-26605631
10.
Path-Integral Calculations of Nuclear Quantum Effects in Model Systems, Small Molecules, and Enzymes via Gradient-Based Forward Corrector Algorithms.
J Chem Theory Comput
; 7(5): 1273-86, 2011 May 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-26610122
11.
Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface.
J Chem Theory Comput
; 7(10): 3420-37, 2011 Oct 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-26598171
12.
Novel multifunctional acyloxyalkyl ester prodrugs of 5-aminolevulinic acid display improved anticancer activity independent and dependent on photoactivation.
J Med Chem
; 51(23): 7356-69, 2008 Dec 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-19007111
Resultados
1 -
12
de 12
1
Próxima >
>>