Detalhe da pesquisa
1.
Probing the role of protein conformational changes in the mechanism of prenylated-FMN-dependent phenazine-1-carboxylic acid decarboxylase.
J Biol Chem
; 300(2): 105621, 2024 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-38176649
2.
Development, Validation, and Applications of Nonbonded Interaction Parameters between Coarse-Grained Amino Acid and Water Models.
Biomacromolecules
; 24(9): 4078-4092, 2023 09 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-37603467
3.
A review of recent advances and applications of machine learning in tribology.
Phys Chem Chem Phys
; 25(6): 4408-4443, 2023 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36722861
4.
Supramolecular Peptide Nanostructures Regulate Catalytic Efficiency and Selectivity.
Angew Chem Int Ed Engl
; 62(26): e202303755, 2023 06 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-37194941
5.
Solvation dynamics of N-substituted acrylamide polymers and the importance for phase transition behavior.
Soft Matter
; 16(6): 1582-1593, 2020 Feb 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-31951239
6.
Machine-Learning Based Stacked Ensemble Model for Accurate Analysis of Molecular Dynamics Simulations.
J Phys Chem A
; 123(24): 5190-5198, 2019 Jun 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-31150239
7.
Development of non-bonded interaction parameters between graphene and water using particle swarm optimization.
J Comput Chem
; 39(12): 721-734, 2018 May 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-29266458
8.
Subnanometre ligand-shell asymmetry leads to Janus-like nanoparticle membranes.
Nat Mater
; 14(9): 912-7, 2015 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-26053763
9.
Comparison of the interfacial dynamics of water sandwiched between static and free-standing fully flexible graphene sheets.
Soft Matter
; 10(23): 4067-83, 2014 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-24845025
10.
Non-equilibrium effects evidenced by vibrational spectra during the coil-to-globule transition in poly(N-isopropylacrylamide) subjected to an ultrafast heating-cooling cycle.
Soft Matter
; 10(10): 1462-80, 2014 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24651446
11.
Thermodynamic considerations for solubility and conformational transitions of poly-N-isopropyl-acrylamide.
Phys Chem Chem Phys
; 15(30): 12667-73, 2013 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-23793265
12.
Data Driven Discovery of MOFs for Hydrogen Gas Adsorption.
J Chem Theory Comput
; 19(19): 6686-6703, 2023 Oct 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37756641
13.
Data Driven Computational Design and Experimental Validation of Drugs for Accelerated Mitigation of Pandemic-like Scenarios.
J Phys Chem Lett
; 14(42): 9490-9499, 2023 Oct 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-37850349
14.
Atomic scale characterization of interfacial water near an oxide surface using molecular dynamics simulations.
Phys Chem Chem Phys
; 14(44): 15593-605, 2012 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23076434
15.
Modelling drug adsorption in metal-organic frameworks: the role of solvent.
RSC Adv
; 11(28): 17064-17071, 2021 May 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-35479687
16.
Machine learning approach for accurate backmapping of coarse-grained models to all-atom models.
Chem Commun (Camb)
; 56(65): 9312-9315, 2020 Aug 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-32667366
17.
A combined experimental and computational approach reveals how aromatic peptide amphiphiles self-assemble to form ion-conducting nanohelices.
Mater Chem Front
; 4(10): 3022-3031, 2020 Oct 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-33163198
18.
Development of Transferable Nonbonded Interactions between Coarse-Grained Hydrocarbon and Water Models.
J Phys Chem B
; 123(4): 909-921, 2019 01 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-30608164
19.
Development of New Transferable Coarse-Grained Models of Hydrocarbons.
J Phys Chem B
; 122(28): 7143-7153, 2018 07 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-29928806
20.
Machine-Learning Enabled New Insights into the Coil-to-Globule Transition of Thermosensitive Polymers Using a Coarse-Grained Model.
J Phys Chem Lett
; 9(22): 6480-6488, 2018 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-30372083