Detalhe da pesquisa
1.
Likelihood-based non-Markovian models from molecular dynamics.
Proc Natl Acad Sci U S A
; 119(13): e2117586119, 2022 03 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-35320038
2.
Free energy calculations and unbiased molecular dynamics targeting the liquid-liquid transition in water no man's land.
J Chem Phys
; 158(1): 014502, 2023 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36610960
3.
Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models.
J Chem Phys
; 159(16)2023 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37882336
4.
CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?
Molecules
; 28(18)2023 Sep 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-37764223
5.
Critical Assessment of Data-Driven versus Heuristic Reaction Coordinates in Solution Chemistry.
J Phys Chem A
; 126(47): 8887-8900, 2022 Dec 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36394477
6.
Carbon Dioxide under Earth Mantle Conditions: From a Molecular Liquid through a Reactive Fluid to Polymeric Regimes.
J Phys Chem A
; 125(27): 5863-5869, 2021 Jul 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-34228460
7.
Impurity diffusion in magic-size icosahedral clusters.
J Chem Phys
; 155(14): 144304, 2021 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34654289
8.
Formation of nucleobases in a Miller-Urey reducing atmosphere.
Proc Natl Acad Sci U S A
; 114(17): 4306-4311, 2017 04 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-28396441
9.
Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape.
J Chem Inf Model
; 59(4): 1515-1528, 2019 04 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-30883122
10.
On the link between polyamorphism and liquid-liquid transition: The case of salty water.
J Chem Phys
; 151(4): 044503, 2019 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31370553
11.
Combining theoretical and experimental data to decipher CFTR 3D structures and functions.
Cell Mol Life Sci
; 75(20): 3829-3855, 2018 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-29779042
12.
Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenarios.
Proc Natl Acad Sci U S A
; 112(49): 15030-5, 2015 Dec 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-26598679
13.
Prebiotic synthesis of nucleic acids and their building blocks at the atomic level - merging models and mechanisms from advanced computations and experiments.
Phys Chem Chem Phys
; 18(30): 20047-66, 2016 Jul 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-27136968
14.
Systematic comparison of crystalline and amorphous phases: Charting the landscape of water structures and transformations.
J Chem Phys
; 142(10): 104704, 2015 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25770554
15.
Polymeric phase V of carbon dioxide has not been recovered at ambient pressure and has a unique structure.
Proc Natl Acad Sci U S A
; 114(5): E656-E657, 2017 01 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-28096370
16.
Data-Driven Path Collective Variables.
J Chem Theory Comput
; 20(8): 3069-3084, 2024 Apr 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-38619076
17.
Nucleation process of a fibril precursor in the C-terminal segment of amyloid-ß.
Phys Rev Lett
; 110(16): 168103, 2013 Apr 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-23679641
18.
Structural cluster analysis of chemical reactions in solution.
J Chem Phys
; 139(7): 074101, 2013 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-23968066
19.
Reply to Bada and Cleaves: Ab initio free-energy landscape of Miller-like prebiotic reactions.
Proc Natl Acad Sci U S A
; 112(4): E343-4, 2015 Jan 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-25572967
20.
Critical comparison of general-purpose collective variables for crystal nucleation.
Phys Rev E
; 107(1): L012601, 2023 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-36797915