Detalhe da pesquisa
1.
Multiscale implementation of infinite-swap replica exchange molecular dynamics.
Proc Natl Acad Sci U S A
; 113(42): 11744-11749, 2016 10 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-27698148
2.
Locating landmarks on high-dimensional free energy surfaces.
Proc Natl Acad Sci U S A
; 112(11): 3235-40, 2015 Mar 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-25737545
3.
Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".
J Am Chem Soc
; 138(14): 4881-9, 2016 Apr 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-26986837
4.
Full kinetics of CO entry, internal diffusion, and exit in myoglobin from transition-path theory simulations.
J Am Chem Soc
; 137(8): 3041-50, 2015 Mar 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-25664858
5.
Sampling saddle points on a free energy surface.
J Chem Phys
; 140(16): 164109, 2014 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24784255
6.
Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions.
J Chem Phys
; 140(21): 214109, 2014 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-24907992
7.
Temperature-accelerated method for exploring polymorphism in molecular crystals based on free energy.
Phys Rev Lett
; 107(1): 015701, 2011 Jul 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-21797550
8.
Kinetics of O2 Entry and Exit in Monomeric Sarcosine Oxidase via Markovian Milestoning Molecular Dynamics.
J Chem Theory Comput
; 12(6): 2964-72, 2016 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27168219
9.
Structure modeling, synthesis and X-ray diffraction determination of an extra-large calixarene-based coordination cage and its application in drug delivery.
Dalton Trans
; 44(32): 14394-402, 2015 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26200471
10.
Microscopic mechanisms of equilibrium melting of a solid.
Science
; 346(6210): 729-32, 2014 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25378619
11.
How to promote sluggish electrocyclization of 1,3,5-hexatrienes by captodative substitution.
J Org Chem
; 71(16): 6157-64, 2006 Aug 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-16872200
12.
Quantum-chemical predictions of redox potentials of organic anions in dimethyl sulfoxide and reevaluation of bond dissociation enthalpies measured by the electrochemical methods.
J Phys Chem A
; 110(17): 5874-86, 2006 May 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-16640384