Detalhe da pesquisa
1.
Elfin: An algorithm for the computational design of custom three-dimensional structures from modular repeat protein building blocks.
J Struct Biol
; 201(2): 100-107, 2018 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-28890160
2.
The dynamical interplay between a megadalton peptide nanocage and solutes probed by microsecond atomistic MD; implications for design.
Phys Chem Chem Phys
; 21(1): 137-147, 2018 Dec 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-30515500
3.
Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model.
Phys Chem Chem Phys
; 19(23): 14924-14936, 2017 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-28430270
4.
Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics.
Faraday Discuss
; 195: 395-419, 2016 12 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-27738687
5.
High performance in silico virtual drug screening on many-core processors.
Int J High Perform Comput Appl
; 29(2): 119-134, 2015 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-25972727
6.
Analysis and assay of oseltamivir-resistant mutants of influenza neuraminidase via direct observation of drug unbinding and rebinding in simulation.
Biochemistry
; 52(45): 8150-64, 2013 Nov 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-24128064
7.
A massively multicore parallelization of the Kohn-Sham energy gradients.
J Comput Chem
; 31(10): 2008-13, 2010 Jul 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-20127716
8.
Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by water.
Faraday Discuss
; 169: 477-99, 2014.
Artigo
em Inglês
| MEDLINE | ID: mdl-25340314
9.
A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors.
Faraday Discuss
; 169: 63-87, 2014.
Artigo
em Inglês
| MEDLINE | ID: mdl-25340458
10.
Computational assay of H7N9 influenza neuraminidase reveals R292K mutation reduces drug binding affinity.
Sci Rep
; 3: 3561, 2013 Dec 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-24356381
11.
Massively Multicore Parallelization of Kohn-Sham Theory.
J Chem Theory Comput
; 4(10): 1620-6, 2008 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26620168