Detalhe da pesquisa
1.
Open-Source Machine Learning in Computational Chemistry.
J Chem Inf Model
; 63(15): 4505-4532, 2023 08 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37466636
2.
Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization.
J Chem Inf Model
; 63(7): 1872-1881, 2023 04 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36942658
3.
Mebendazole's Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90.
J Chem Inf Model
; 62(15): 3604-3617, 2022 08 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35867562
4.
Mebendazole Mediates Proteasomal Degradation of GLI Transcription Factors in Acute Myeloid Leukemia.
Int J Mol Sci
; 22(19)2021 Oct 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-34639011
5.
Structure-activity relationships of thiostrepton derivatives: implications for rational drug design.
J Comput Aided Mol Des
; 28(12): 1205-15, 2014 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-25281020
6.
Wolf2Pack--portal based atomistic force-field development.
J Chem Inf Model
; 53(4): 802-8, 2013 Apr 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-23452048
7.
Influence of thiostrepton binding on the ribosomal GTPase associated region characterized by molecular dynamics simulation.
Bioorg Med Chem
; 20(24): 7194-205, 2012 Dec 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-23107668
8.
Quantum mechanical study of sulfuric acid hydration: atmospheric implications.
J Phys Chem A
; 116(9): 2209-24, 2012 Mar 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-22296037
9.
Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field.
J Comput Chem
; 30(6): 910-21, 2009 Apr 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-18785152
10.
Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects.
J Chem Theory Comput
; 15(6): 3854-3867, 2019 Jun 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31002505
11.
GLYCAM06: a generalizable biomolecular force field. Carbohydrates.
J Comput Chem
; 29(4): 622-55, 2008 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-17849372
12.
Efficient and accurate characterization of the Bergman cyclization for several enediynes including an expanded substructure of esperamicin A1.
J Phys Chem B
; 112(51): 16917-34, 2008 Dec 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-19053814
13.
Binding free energy calculation for duocarmycin/DNA complex based on the QPLD-derived partial charge model.
Bioorg Med Chem Lett
; 18(2): 542-5, 2008 Jan 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-18083559
14.
Thermodynamics of the hydroxyl radical addition to isoprene.
J Phys Chem A
; 112(30): 7064-71, 2008 Jul 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-18598012
15.
Hydration of OCS with one to four water molecules in atmospheric and laboratory conditions.
J Phys Chem A
; 112(19): 4490-5, 2008 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-18422291
16.
Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces.
ACS Omega
; 3(1): 419-432, 2018 Jan 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-31457902
17.
Structural analysis of human glycoprotein butyrylcholinesterase using atomistic molecular dynamics: The importance of glycosylation site ASN241.
PLoS One
; 12(11): e0187994, 2017.
Artigo
em Inglês
| MEDLINE | ID: mdl-29190644
18.
NMR structures of thiostrepton derivatives for characterization of the ribosomal binding site.
Angew Chem Int Ed Engl
; 50(14): 3308-12, 2011 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-21365717
19.
Visualizing potential energy curves and conformations on ultra high-resolution display walls.
J Mol Graph Model
; 62: 174-180, 2015 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-26454265
20.
[{2,6-(Me2NCH2)2C6H3}Sn]2: an intramolecularly coordinated diorganodistannyne.
Angew Chem Int Ed Engl
; 47(9): 1650-3, 2008.
Artigo
em Inglês
| MEDLINE | ID: mdl-18213657