Detalhe da pesquisa
1.
Molecular Dynamics Simulation-Driven Focused Virtual Screening and Experimental Validation of Inhibitors for MTDH-SND1 Protein-Protein Interaction.
J Chem Inf Model
; 63(11): 3614-3627, 2023 06 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37226724
2.
Importance of Three-Body Problems and Protein-Protein Interactions in Proteolysis-Targeting Chimera Modeling: Insights from Molecular Dynamics Simulations.
J Chem Inf Model
; 62(3): 523-532, 2022 02 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35084845
3.
3-Silaazetidine: An Unexplored yet Versatile Organosilane Species for Ring Expansion toward Silaazacycles.
J Am Chem Soc
; 143(29): 11141-11151, 2021 07 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34279908
4.
Filling the Gap in Understanding the Mechanism of GABAAR and Propofol Using Computational Approaches.
J Chem Inf Model
; 61(4): 1889-1901, 2021 04 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-33823589
5.
The development of an Amber-compatible organosilane force field for drug-like small molecules.
Phys Chem Chem Phys
; 23(22): 12582-12591, 2021 Jun 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34037028
6.
Calculation of Transport Parameters Using ab initio and AMOEBA Polarizable Force Field Methods.
J Phys Chem A
; 125(22): 4918-4927, 2021 Jun 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34038116
7.
Synthesis, antiepileptic effects, and structure-activity relationships of α-asarone derivatives: In vitro and in vivo neuroprotective effect of selected derivatives.
Bioorg Chem
; 115: 105179, 2021 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34332232
8.
The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors.
Phys Chem Chem Phys
; 22(17): 9656-9663, 2020 May 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32328599
9.
Estimating and modeling charge transfer from the SAPT induction energy.
J Comput Chem
; 38(26): 2222-2231, 2017 10 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28766729
10.
Discovery of a potent inhibitor of MELK that inhibits expression of the anti-apoptotic protein Mcl-1 and TNBC cell growth.
Bioorg Med Chem
; 25(9): 2609-2616, 2017 05 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28351607
11.
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.
J Comput Chem
; 37(5): 494-506, 2016 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26814845
12.
General van der Waals potential for common organic molecules.
Bioorg Med Chem
; 24(20): 4911-4919, 2016 10 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27519463
13.
An optimized charge penetration model for use with the AMOEBA force field.
Phys Chem Chem Phys
; 19(1): 276-291, 2016 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27901142
14.
The molecular mechanism of eukaryotic elongation factor 2 kinase activation.
J Biol Chem
; 289(34): 23901-16, 2014 Aug 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-25012662
15.
United polarizable multipole water model for molecular mechanics simulation.
J Chem Phys
; 143(1): 014504, 2015 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26156485
16.
Reversible covalent inhibition of eEF-2K by carbonitriles.
Chembiochem
; 15(16): 2435-42, 2014 Nov 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-25224652
17.
Identification and validation of novel PERK inhibitors.
J Chem Inf Model
; 54(5): 1467-75, 2014 May 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-24745945
18.
Synthesis and biological evaluation of pyrido[2,3-d]pyrimidine-2,4-dione derivatives as eEF-2K inhibitors.
Bioorg Med Chem
; 22(17): 4910-6, 2014 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-25047940
19.
Transport Parameters for Combustion Species Based on cAMOEBA Polarizable Force Field.
J Chem Theory Comput
; 19(11): 3237-3250, 2023 Jun 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-37272711
20.
General Charge Transfer Dipole Model for AMOEBA-Like Force Fields.
J Chem Theory Comput
; 19(9): 2518-2534, 2023 May 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37125725