Detalhe da pesquisa
1.
The reorganization energy of compounds upon binding to proteins, from dynamic and solvated bound and unbound states.
Bioorg Med Chem
; 51: 116464, 2021 12 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-34798378
2.
A dynamic view of DNA structure within the nucleosome: Biological implications.
J Struct Biol
; 211(1): 107511, 2020 07 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32311461
3.
Modelling the binding mode of macrocycles: Docking and conformational sampling.
Bioorg Med Chem
; 28(1): 115143, 2020 01 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-31771798
4.
The intrinsic mechanics of B-DNA in solution characterized by NMR.
Nucleic Acids Res
; 44(7): 3432-47, 2016 Apr 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-26883628
5.
Simulations Meet Experiment to Reveal New Insights into DNA Intrinsic Mechanics.
PLoS Comput Biol
; 11(12): e1004631, 2015 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-26657165
6.
Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding.
Bioorg Med Chem
; 24(10): 2159-89, 2016 05 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27061672
7.
rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids.
PLoS Comput Biol
; 10(4): e1003571, 2014 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-24722481
8.
NMR studies of DNA support the role of pre-existing minor groove variations in nucleosome indirect readout.
Biochemistry
; 53(35): 5601-12, 2014 Sep 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-25102280
9.
Understanding the -C-X1-X2-C- motif in the active site of the thioredoxin superfamily: E. coli DsbA and its mutants as a model system.
Biochemistry
; 52(34): 5730-45, 2013 Aug 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-23879632
10.
Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9.
J Am Chem Soc
; 135(21): 8001-15, 2013 May 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-23641937
11.
Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria.
Mol Microbiol
; 86(4): 787-804, 2012 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-22970802
12.
Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery.
Bioorg Med Chem
; 21(24): 7898-920, 2013 Dec 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-24184215
13.
The -Cys-X1-X2-Cys- motif of reduced glutaredoxins adopts a consensus structure that explains the low pK(a) of its catalytic cysteine.
Biochemistry
; 51(41): 8189-207, 2012 Oct 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-22966829
14.
Targeting conserved water molecules: design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg Med Chem
; 20(22): 6770-89, 2012 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-23018093
15.
DNA structures from phosphate chemical shifts.
Nucleic Acids Res
; 38(3): e18, 2010 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-19942687
16.
Intrinsic flexibility of B-DNA: the experimental TRX scale.
Nucleic Acids Res
; 38(3): 1034-47, 2010 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-19920127
17.
The future of biomolecular simulation in the pharmaceutical industry: what we can learn from aerodynamics modelling and weather prediction. Part 1. understanding the physical and computational complexity of in silico drug design.
Acta Crystallogr D Struct Biol
; 77(Pt 11): 1348-1356, 2021 Nov 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-34726163
18.
Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J Med Chem
; 64(13): 8971-8991, 2021 07 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-34143631
19.
Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J Med Chem
; 64(10): 6745-6764, 2021 05 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-33975430
20.
How thioredoxin dissociates its mixed disulfide.
PLoS Comput Biol
; 5(8): e1000461, 2009 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-19675666