Detalhe da pesquisa
1.
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach.
J Comput Chem
; 41(24): 2151-2157, 2020 09 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32640497
2.
Taming the Reactivity of Monoterpene Synthases To Guide Regioselective Product Hydroxylation.
Chembiochem
; 21(7): 985-990, 2020 04 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-31682055
3.
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.
J Chem Inf Model
; 59(5): 2063-2078, 2019 05 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30794388
4.
Visualizing protein-ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site.
J Comput Aided Mol Des
; 33(5): 461-475, 2019 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-30989572
5.
Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors.
Int J Mol Sci
; 20(18)2019 Sep 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-31510073
6.
Towards a peptide-based vaccine against Shigella sonnei: A subtractive reverse vaccinology based approach.
Biologicals
; 50: 87-99, 2017 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-28826780
7.
Protein dynamics and enzyme catalysis: insights from simulations.
Biochim Biophys Acta
; 1814(8): 1077-92, 2011 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-21167324
8.
Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions.
Org Biomol Chem
; 9(5): 1578-90, 2011 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-21243152
9.
Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach.
Sci Rep
; 11(1): 18707, 2021 09 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34548506
10.
Combating tigecycline resistant Acinetobacter baumannii: A leap forward towards multi-epitope based vaccine discovery.
Eur J Pharm Sci
; 132: 1-17, 2019 Apr 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-30797936
11.
Experiment and Simulation Reveal How Mutations in Functional Plasticity Regions Guide Plant Monoterpene Synthase Product Outcome.
ACS Catal
; 8(5): 3780-3791, 2019 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31157124
12.
Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds.
J R Soc Interface
; 5 Suppl 3: S207-16, 2008 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-18782723
13.
Immuno-informatics driven proteome-wide investigation revealed novel peptide-based vaccine targets against emerging multiple drug resistant Providencia stuartii.
J Mol Graph Model
; 80: 238-250, 2018 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-29414043
14.
Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: oxidation of tryptamine by aromatic amine dehydrogenase.
J Phys Chem B
; 111(11): 3032-47, 2007 Mar 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-17388439
15.
Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase.
J Phys Chem B
; 121(42): 9785-9798, 2017 10 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-28930453
16.
Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase.
ACS Catal
; 7(9): 6268-6282, 2017 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28966840
17.
Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization.
Chem Commun (Camb)
; (40): 5068-70, 2005 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-16220173
18.
Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase.
Chem Commun (Camb)
; (10): 1238-9, 2004 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-15136856
19.
Large-Scale Density Functional Theory Transition State Searching in Enzymes.
J Phys Chem Lett
; 5(21): 3614-9, 2014 Nov 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-26278727
20.
High-accuracy computation of reaction barriers in enzymes.
Angew Chem Int Ed Engl
; 45(41): 6856-9, 2006 Oct 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-16991165