Detalhe da pesquisa
1.
The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling.
J Chem Inf Model;
64(4): 1107-1111, 2024 Feb 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38346241
2.
Bias Amplification in Gender, Gender Identity, and Geographical Affiliation.
J Chem Inf Model;
62(24): 6297-6301, 2022 12 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35587272
3.
The Effect of Surface Composition on the Selective Capture of Atmospheric CO2 by ZIF Nanoparticles: The Case of ZIF-8.
J Chem Inf Model;
62(24): 6530-6543, 2022 Dec 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36149374
4.
Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape.
J Chem Inf Model;
62(19): 4690-4701, 2022 10 10.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35946873
5.
The tug of war between Al3+ and Na+ for order-disorder transitions in lipid-A membranes.
Phys Chem Chem Phys;
23(28): 15127-15137, 2021 Jul 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34254086
6.
SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces.
J Chem Inf Model;
60(2): 473-484, 2020 02 24.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31508962
7.
Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations.
J Chem Inf Model;
60(12): 5923-5927, 2020 12 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33213140
8.
Discovery of 1,2,4-oxadiazole derivatives as a novel class of noncompetitive inhibitors of 3-hydroxykynurenine transaminase (HKT) from Aedes aegypti.
Bioorg Med Chem;
28(2): 115252, 2020 01 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31864777
9.
Out of Sight, Out of Mind: The Effect of the Equilibration Protocol on the Structural Ensembles of Charged Glycolipid Bilayers.
Molecules;
25(21)2020 Nov 04.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33158044
10.
Conformational Dynamics and Responsiveness of Weak and Strong Polyelectrolyte Brushes: Atomistic Simulations of Poly(dimethyl aminoethyl methacrylate) and Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride).
Langmuir;
35(14): 5037-5049, 2019 04 09.
Artigo
em Inglês
| MEDLINE
| ID: mdl-30869897
11.
Enhancing Coarse-Grained Models through Machine Learning.
J Chem Inf Model;
64(8): 2931-2932, 2024 Apr 22.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38644772
12.
Editorial: Machine Learning in Materials Science.
J Chem Inf Model;
64(10): 3959-3960, 2024 May 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38798192
13.
Editorial: Editing DNA and RNA through Computations.
J Chem Inf Model;
63(24): 7603-7604, 2023 Dec 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38143420
14.
Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications.
J Chem Inf Model;
63(11): 3227-3229, 2023 06 12.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37191169
15.
Computational Chemistry in Asia.
J Chem Inf Model;
62(21): 5035-5037, 2022 11 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36373284
16.
Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry.
J Chem Inf Model;
62(24): 6287-6291, 2022 12 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36567670
17.
Polymyxin Binding to the Bacterial Outer Membrane Reveals Cation Displacement and Increasing Membrane Curvature in Susceptible but Not in Resistant Lipopolysaccharide Chemotypes.
J Chem Inf Model;
57(9): 2181-2193, 2017 09 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28805387
18.
The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods.
J Chem Inf Model;
62(22): 5317-5320, 2022 11 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36437763
19.
Single-Amino Acid Modifications Reveal Additional Controls on the Proton Pathway of [FeFe]-Hydrogenase.
Biochemistry;
55(22): 3165-73, 2016 06 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27186945
20.
Impact of the Molecular Environment on Thiol-Ene Coupling For Biofunctionalization and Conjugation.
Bioconjug Chem;
27(9): 2111-23, 2016 09 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27510221