Detalhe da pesquisa
1.
Conformational Changes and ATP Hydrolysis in Zika Helicase: The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations.
J Am Chem Soc
; 145(45): 24809-24819, 2023 11 15.
Artigo
Inglês
| MEDLINE | ID: mdl-37921592
2.
Tautomer-Specific Deacylation and Ω-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 ß-Lactamase.
J Am Chem Soc
; 145(13): 7166-7180, 2023 04 05.
Artigo
Inglês
| MEDLINE | ID: mdl-36972204
3.
Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations.
J Chem Inf Model
; 63(17): 5676-5688, 2023 09 11.
Artigo
Inglês
| MEDLINE | ID: mdl-37635309
4.
Enlighten2: molecular dynamics simulations of protein-ligand systems made accessible.
Bioinformatics
; 36(20): 5104-5106, 2020 12 22.
Artigo
Inglês
| MEDLINE | ID: mdl-32683443
5.
Quantifying the limits of transition state theory in enzymatic catalysis.
Proc Natl Acad Sci U S A
; 114(47): 12390-12395, 2017 11 21.
Artigo
Inglês
| MEDLINE | ID: mdl-29101125
6.
A first peek into sub-picosecond dynamics of spin energy levels in magnetic biomolecules.
Phys Chem Chem Phys
; 21(21): 10908-10913, 2019 Jun 07.
Artigo
Inglês
| MEDLINE | ID: mdl-31080970
7.
Adaptive Finite Temperature String Method in Collective Variables.
J Phys Chem A
; 121(51): 9764-9772, 2017 Dec 28.
Artigo
Inglês
| MEDLINE | ID: mdl-29190105
8.
Transition state ensemble optimization for reactions of arbitrary complexity.
J Chem Phys
; 143(13): 134111, 2015 Oct 07.
Artigo
Inglês
| MEDLINE | ID: mdl-26450296
9.
Dynamics and reactivity in Thermus aquaticus N6-adenine methyltransferase.
J Am Chem Soc
; 136(46): 16227-39, 2014 Nov 19.
Artigo
Inglês
| MEDLINE | ID: mdl-25347783
10.
Exploring chemical reactivity of complex systems with path-based coordinates: role of the distance metric.
J Comput Chem
; 35(23): 1672-81, 2014 Sep 05.
Artigo
Inglês
| MEDLINE | ID: mdl-24986052
11.
4-Thiaproline accelerates the slow folding phase of proteins containing cis prolines in the native state by two orders of magnitude.
Protein Sci
; 33(2): e4877, 2024 Feb.
Artigo
Inglês
| MEDLINE | ID: mdl-38115231
12.
Activation and friction in enzymatic loop opening and closing dynamics.
Nat Commun
; 15(1): 2490, 2024 Mar 20.
Artigo
Inglês
| MEDLINE | ID: mdl-38509080
13.
Electrostatic Embedding of Machine Learning Potentials.
J Chem Theory Comput
; 19(6): 1888-1897, 2023 Mar 28.
Artigo
Inglês
| MEDLINE | ID: mdl-36821513
14.
Unveiling the Mechanistic Singularities of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1.
ACS Catal
; 13(7): 4348-4361, 2023 Apr 07.
Artigo
Inglês
| MEDLINE | ID: mdl-37066044
15.
The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms.
Chem Sci
; 14(10): 2686-2697, 2023 Mar 08.
Artigo
Inglês
| MEDLINE | ID: mdl-36908962
16.
Free energy along drug-protein binding pathways interactively sampled in virtual reality.
Sci Rep
; 13(1): 16665, 2023 10 04.
Artigo
Inglês
| MEDLINE | ID: mdl-37794083
17.
New methods: general discussion.
Faraday Discuss
; 195: 521-556, 2016 12 22.
Artigo
Inglês
| MEDLINE | ID: mdl-27929586
18.
Publisher's Note: "Transition state ensemble optimization for reactions of arbitrary complexity" [J. Chem. Phys. 143, 134111 (2015)].
J Chem Phys
; 143(17): 179902, 2015 Nov 07.
Artigo
Inglês
| MEDLINE | ID: mdl-26547187
19.
Modeling caspase-1 inhibition: Implications for catalytic mechanism and drug design.
Eur J Med Chem
; 169: 159-167, 2019 May 01.
Artigo
Inglês
| MEDLINE | ID: mdl-30875506
20.
Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations.
Chem Sci
; 10(10): 2882-2892, 2019 Mar 14.
Artigo
Inglês
| MEDLINE | ID: mdl-30996866