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1.
Selectivity and Ranking of Tight-Binding JAK-STAT Inhibitors Using Markovian Milestoning with Voronoi Tessellations.
J Chem Inf Model;
63(8): 2469-2482, 2023 04 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-37023323
2.
"Turn-on" Fluorescence Sensing and Discriminative Detection of Aliphatic Amines Using a 5-Fold-Interpenetrated Coordination Polymer.
Inorg Chem;
56(12): 6772-6775, 2017 Jun 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-28556661
3.
Distinguishing Molecular Properties of OAT, OATP, and MRP Drug Substrates by Machine Learning.
Pharmaceutics;
16(5)2024 Apr 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-38794254
4.
QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations.
Chem Sci;
14(45): 13159-13175, 2023 Nov 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-38023523
5.
DeepWEST: Deep Learning of Kinetic Models with the Weighted Ensemble Simulation Toolkit for Enhanced Sampling.
J Chem Theory Comput;
19(4): 1342-1359, 2023 Feb 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-36719802
6.
Paper based field deployable sensor for naked eye monitoring of copper (II) ions; elucidation of binding mechanism by DFT studies.
Spectrochim Acta A Mol Biomol Spectrosc;
223: 117291, 2019 Dec 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-31284241
7.
Water-Stable Nanoscale Zirconium-Based Metal-Organic Frameworks for the Effective Removal of Glyphosate from Aqueous Media.
ACS Omega;
3(7): 7832-7839, 2018 Jul 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-31458925
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