Detalhe da pesquisa
1.
Energetically unfavorable protein angles: Exploration of a conserved dihedral angle in triosephosphate isomerase.
Biopolymers
; 113(11): e23525, 2022 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-36106525
2.
Overcoming the Heuristic Nature of k-Means Clustering: Identification and Characterization of Binding Modes from Simulations of Molecular Recognition Complexes.
J Chem Inf Model
; 60(6): 3081-3092, 2020 06 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32383869
3.
Ensemble simulations: folding, unfolding and misfolding of a high-efficiency frameshifting RNA pseudoknot.
Nucleic Acids Res
; 45(8): 4893-4904, 2017 05 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28115636
4.
Synthesis, biochemical evaluation, and molecular modeling studies of aryl and arylalkyl di-n-butyl phosphates, effective butyrylcholinesterase inhibitors.
Bioorg Med Chem
; 25(12): 3171-3181, 2017 06 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28416102
5.
The extent of pyrene excimer fluorescence emission is a reflector of distance and flexibility: analysis of the segment linking the LDL receptor-binding and tetramerization domains of apolipoprotein E3.
Biochemistry
; 51(31): 6207-19, 2012 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-22779734
6.
Equilibrium conformational dynamics in an RNA tetraloop from massively parallel molecular dynamics.
Nucleic Acids Res
; 38(14): 4856-67, 2010 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-20223768
7.
A Comprehensive Review of Cholinesterase Modeling and Simulation.
Biomolecules
; 11(4)2021 04 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33920972
8.
Understanding the enzyme-ligand complex: insights from all-atom simulations of butyrylcholinesterase inhibition.
J Biomol Struct Dyn
; 38(4): 1028-1041, 2020 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-30909811
9.
Molecular simulation of multistate peptide dynamics: a comparison between microsecond timescale sampling and multiple shorter trajectories.
J Comput Chem
; 29(11): 1740-52, 2008 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-18307167
10.
The solvation interface is a determining factor in peptide conformational preferences.
J Mol Biol
; 356(1): 248-56, 2006 Feb 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-16364361
11.
Ensemble Molecular Dynamics of a Protein-Ligand Complex: Residual Inhibitor Entropy Enhances Drug Potency in Butyrylcholinesterase.
Bioenergetics
; 6(1)2017.
Artigo
em Inglês
| MEDLINE | ID: mdl-28944107
12.
RNA simulations: probing hairpin unfolding and the dynamics of a GNRA tetraloop.
J Mol Biol
; 317(4): 493-506, 2002 Apr 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-11955005
13.
Does native state topology determine the RNA folding mechanism?
J Mol Biol
; 337(4): 789-97, 2004 Apr 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-15033351
14.
Evaluating molecular mechanical potentials for helical peptides and proteins.
PLoS One
; 5(4): e10056, 2010 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-20418937
15.
Nanotube confinement denatures protein helices.
J Am Chem Soc
; 128(19): 6316-7, 2006 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-16683786
16.
Empirical force-field assessment: The interplay between backbone torsions and noncovalent term scaling.
J Comput Chem
; 26(7): 682-90, 2005 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-15754305
17.
Exploring the helix-coil transition via all-atom equilibrium ensemble simulations.
Biophys J
; 88(4): 2472-93, 2005 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-15665128
18.
Does water play a structural role in the folding of small nucleic acids?
Biophys J
; 88(4): 2516-24, 2005 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-15681648
19.
How well can simulation predict protein folding kinetics and thermodynamics?
Annu Rev Biophys Biomol Struct
; 34: 43-69, 2005.
Artigo
em Inglês
| MEDLINE | ID: mdl-15869383
20.
Unusual compactness of a polyproline type II structure.
Proc Natl Acad Sci U S A
; 102(33): 11698-703, 2005 Aug 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-16085707