Detalhe da pesquisa
1.
Crystal structure of the dynamin tetramer.
Nature
; 525(7569): 404-8, 2015 Sep 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-26302298
2.
The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydrates.
J Chem Phys
; 140(2): 024311, 2014 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24437881
3.
Projected and hidden Markov models for calculating kinetics and metastable states of complex molecules.
J Chem Phys
; 139(18): 184114, 2013 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24320261
4.
Quantifying the importance of protein conformation on ligand migration in myoglobin.
Biophys J
; 102(2): 333-41, 2012 Jan 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-22339870
5.
Structure, spectroscopy and dynamics of layered H2O and CO2 ices.
Phys Chem Chem Phys
; 14(44): 15464-74, 2012 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23072896
6.
Rare-event sampling: occupation-based performance measures for parallel tempering and infinite swapping Monte Carlo methods.
J Chem Phys
; 137(20): 204112, 2012 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23205986
7.
An infinite swapping approach to the rare-event sampling problem.
J Chem Phys
; 135(13): 134111, 2011 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-21992286
8.
Spatial averaging for small molecule diffusion in condensed phase environments.
J Chem Phys
; 133(4): 044506, 2010 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-20687662
9.
Coupling of Conformational Switches in Calcium Sensor Unraveled with Local Markov Models and Transfer Entropy.
J Chem Theory Comput
; 16(4): 2584-2593, 2020 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32196329
10.
Application of multipolar charge models and molecular dynamics simulations to study stark shifts in inhomogeneous electric fields.
J Phys Chem A
; 113(47): 13199-209, 2009 Nov 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-19681623
11.
The role of higher CO-multipole moments in understanding the dynamics of photodissociated carbonmonoxide in myoglobin.
Biophys J
; 94(7): 2505-15, 2008 Apr 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-18178640
12.
Atomistic simulations of CO vibrations in ices relevant to astrochemistry.
Chemphyschem
; 9(9): 1271-7, 2008 Jun 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-18478513
13.
Complete protein-protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling.
Nat Chem
; 9(10): 1005-1011, 2017 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-28937668
14.
Protein conformational plasticity and complex ligand-binding kinetics explored by atomistic simulations and Markov models.
Nat Commun
; 6: 7653, 2015 Jul 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-26134632
15.
PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models.
J Chem Theory Comput
; 11(11): 5525-42, 2015 Nov 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-26574340
16.
Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and Biomolecules.
J Chem Theory Comput
; 10(10): 4284-96, 2014 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26588125
17.
Overcoming the Rare Event Sampling Problem in Biological Systems with Infinite Swapping.
J Chem Theory Comput
; 9(9): 4215-24, 2013 Sep 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-26592410
18.
Structural and spectroscopic characterization of mixed planetary ices.
Faraday Discuss
; 147: 217-30; discussion 251-82, 2010.
Artigo
em Inglês
| MEDLINE | ID: mdl-21302549
19.
Higher order multipole moments for molecular dynamics simulations.
J Mol Model
; 15(6): 687-94, 2009 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-19263099