Detalhe da pesquisa
1.
Effect of Acetylation on the Nanofibril Formation of Chitosan from All-Atom De Novo Self-Assembly Simulations.
Molecules
; 29(3)2024 Jan 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-38338306
2.
Electro-Biofabrication. Coupling Electrochemical and Biomolecular Methods to Create Functional Bio-Based Hydrogels.
Biomacromolecules
; 24(6): 2409-2432, 2023 06 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37155361
3.
Quantum Descriptors for Predicting and Understanding the Structure-Activity Relationships of Michael Acceptor Warheads.
J Chem Inf Model
; 63(15): 4912-4923, 2023 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37463342
4.
Analysis of the ERK Pathway Cysteinome for Targeted Covalent Inhibition of RAF and MEK Kinases.
J Chem Inf Model
; 63(8): 2483-2494, 2023 04 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37022803
5.
Structure-Kinetics Relationships of Opioids from Metadynamics and Machine Learning Analysis.
J Chem Inf Model
; 63(7): 2196-2206, 2023 04 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36977188
6.
Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV-2 Main Protease.
J Chem Inf Model
; 63(11): 3521-3533, 2023 06 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37199464
7.
Alternative proton-binding site and long-distance coupling in Escherichia coli sodium-proton antiporter NhaA.
Proc Natl Acad Sci U S A
; 117(41): 25517-25522, 2020 10 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-32973095
8.
Exploring the pH- and Ligand-Dependent Flap Dynamics of Malarial Plasmepsin II.
J Chem Inf Model
; 62(1): 150-158, 2022 01 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34964641
9.
Exploring the pH-Dependent Structure-Dynamics-Function Relationship of Human Renin.
J Chem Inf Model
; 61(1): 400-407, 2021 01 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-33356221
10.
Proton-Coupled Conformational Activation of SARS Coronavirus Main Proteases and Opportunity for Designing Small-Molecule Broad-Spectrum Targeted Covalent Inhibitors.
J Am Chem Soc
; 142(52): 21883-21890, 2020 12 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-33320670
11.
Assessment of proton-coupled conformational dynamics of SARS and MERS coronavirus papain-like proteases: Implication for designing broad-spectrum antiviral inhibitors.
J Chem Phys
; 153(11): 115101, 2020 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32962355
12.
Ligand-induced allostery in the interaction of the Pseudomonas aeruginosa heme binding protein with heme oxygenase.
Proc Natl Acad Sci U S A
; 114(13): 3421-3426, 2017 03 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28289188
13.
New insights into the substrate recognition and transport mechanism of the human sodium-taurocholate cotransporter.
Biophys J
; 123(10): 1172, 2024 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38664964
14.
How Electrostatic Coupling Enables Conformational Plasticity in a Tyrosine Kinase.
J Am Chem Soc
; 141(38): 15092-15101, 2019 09 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-31476863
15.
Assessing Lysine and Cysteine Reactivities for Designing Targeted Covalent Kinase Inhibitors.
J Am Chem Soc
; 141(16): 6553-6560, 2019 04 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-30945531
16.
GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations.
J Chem Inf Model
; 59(11): 4821-4832, 2019 11 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-31661616
17.
Redox Is a Global Biodevice Information Processing Modality.
Proc IEEE Inst Electr Electron Eng
; 107(7): 1402-1424, 2019 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-32095023
18.
Electrical Programming of Soft Matter: Using Temporally Varying Electrical Inputs To Spatially Control Self Assembly.
Biomacromolecules
; 19(2): 364-373, 2018 02 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-29244943
19.
Generalized Born Based Continuous Constant pH Molecular Dynamics in Amber: Implementation, Benchmarking and Analysis.
J Chem Inf Model
; 58(7): 1372-1383, 2018 07 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-29949356
20.
pH-Dependent cooperativity and existence of a dry molten globule in the folding of a miniprotein BBL.
Phys Chem Chem Phys
; 20(5): 3523-3530, 2018 Jan 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-29336449