Detalhe da pesquisa
1.
Similarities and Differences in Ligand Binding to Protein and RNA Targets: The Case of Riboflavin.
J Chem Inf Model
; 64(11): 4570-4586, 2024 Jun 10.
Artigo
Inglês
| MEDLINE | ID: mdl-38800845
2.
GSK-3ß Allosteric Inhibition: A Dead End or a New Pharmacological Frontier?
Int J Mol Sci
; 24(8)2023 Apr 19.
Artigo
Inglês
| MEDLINE | ID: mdl-37108703
3.
The Mechanistic Understanding of RAD51 Defibrillation: A Critical Step in BRCA2-Mediated DNA Repair by Homologous Recombination.
Int J Mol Sci
; 23(15)2022 Jul 28.
Artigo
Inglês
| MEDLINE | ID: mdl-35955488
4.
Charged dielectric spheres interacting in electrolytic solution: A linearized Poisson-Boltzmann equation model.
J Chem Phys
; 155(11): 114114, 2021 Sep 21.
Artigo
Inglês
| MEDLINE | ID: mdl-34551534
5.
NanoShaper-VMD interface: computing and visualizing surfaces, pockets and channels in molecular systems.
Bioinformatics
; 35(7): 1241-1243, 2019 04 01.
Artigo
Inglês
| MEDLINE | ID: mdl-30169777
6.
Kinetics of Drug Binding and Residence Time.
Annu Rev Phys Chem
; 70: 143-171, 2019 06 14.
Artigo
Inglês
| MEDLINE | ID: mdl-30786217
7.
PypKa: A Flexible Python Module for Poisson-Boltzmann-Based pKa Calculations.
J Chem Inf Model
; 60(10): 4442-4448, 2020 10 26.
Artigo
Inglês
| MEDLINE | ID: mdl-32857502
8.
Multiplexed Discrimination of Single Amino Acid Residues in Polypeptides in a Single SERS Hot Spot.
Angew Chem Int Ed Engl
; 59(28): 11423-11431, 2020 07 06.
Artigo
Inglês
| MEDLINE | ID: mdl-32250516
9.
BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.
J Chem Inf Model
; 58(2): 219-224, 2018 02 26.
Artigo
Inglês
| MEDLINE | ID: mdl-29338240
10.
Including diverging electrostatic potential in 3D-RISM theory: The charged wall case.
J Chem Phys
; 148(11): 114106, 2018 Mar 21.
Artigo
Inglês
| MEDLINE | ID: mdl-29566525
11.
A simple and accurate protocol for absolute polar metabolite quantification in cell cultures using quantitative nuclear magnetic resonance.
Anal Biochem
; 501: 26-34, 2016 May 15.
Artigo
Inglês
| MEDLINE | ID: mdl-26898303
12.
GPU linear and non-linear Poisson-Boltzmann solver module for DelPhi.
Bioinformatics
; 30(4): 569-70, 2014 Feb 15.
Artigo
Inglês
| MEDLINE | ID: mdl-24292939
13.
A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.
J Chem Inf Model
; 55(10): 2256-74, 2015 Oct 26.
Artigo
Inglês
| MEDLINE | ID: mdl-26355717
14.
Steered molecular dynamics simulations for studying protein-ligand interaction in cyclin-dependent kinase 5.
J Chem Inf Model
; 54(2): 470-80, 2014 Feb 24.
Artigo
Inglês
| MEDLINE | ID: mdl-24437446
15.
Computational Mutagenesis of Antibody Fragments: Disentangling Side Chains from ΔΔG Predictions.
J Chem Theory Comput
; 20(6): 2630-2642, 2024 Mar 26.
Artigo
Inglês
| MEDLINE | ID: mdl-38445482
16.
Addendum to BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.
J Chem Inf Model
; 58(8): 1721, 2018 Aug 27.
Artigo
Inglês
| MEDLINE | ID: mdl-30074778
17.
SiteFerret: Beyond Simple Pocket Identification in Proteins.
J Chem Theory Comput
; 19(15): 5242-5259, 2023 Aug 08.
Artigo
Inglês
| MEDLINE | ID: mdl-37470784
18.
Replica-exchange optimization of antibody fragments.
Comput Biol Chem
; 103: 107819, 2023 Apr.
Artigo
Inglês
| MEDLINE | ID: mdl-36657284
19.
Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets.
Chem Commun (Camb)
; 59(99): 14713-14716, 2023 Dec 12.
Artigo
Inglês
| MEDLINE | ID: mdl-37997814
20.
Arbitrary-Shape Dielectric Particles Interacting in the Linearized Poisson-Boltzmann Framework: An Analytical Treatment.
J Phys Chem B
; 126(49): 10400-10426, 2022 12 15.
Artigo
Inglês
| MEDLINE | ID: mdl-36473089