Detalhe da pesquisa
1.
Enhancing Circularly Polarized Luminescence in Quantum Dots through Chiral Coordination-Mediated Growth at the Liquid/Liquid Interface.
J Am Chem Soc
; 145(44): 24375-24385, 2023 Nov 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37883809
2.
Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling.
J Chem Inf Model
; 63(8): 2512-2519, 2023 04 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37042771
3.
Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations.
J Chem Inf Model
; 63(24): 7837-7846, 2023 Dec 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38054791
4.
Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects.
J Chem Inf Model
; 62(16): 3863-3873, 2022 08 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-35920605
5.
MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation.
J Chem Inf Model
; 62(1): 1-8, 2022 01 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34939790
6.
Computer-aided design of molecular machines: techniques, paradigms and difficulties.
Phys Chem Chem Phys
; 24(3): 1286-1299, 2022 Jan 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-34951435
7.
Breaking through the Size Control Dilemma of Silver Chalcogenide Quantum Dots via Trialkylphosphine-Induced Ripening: Leading to Ag2Te Emitting from 950 to 2100 nm.
J Am Chem Soc
; 143(32): 12867-12877, 2021 08 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34353027
8.
BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations.
J Chem Inf Model
; 61(5): 2116-2123, 2021 05 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-33906354
9.
Taming Rugged Free Energy Landscapes Using an Average Force.
Acc Chem Res
; 52(11): 3254-3264, 2019 11 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-31680510
10.
Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape.
J Chem Inf Model
; 60(11): 5366-5374, 2020 11 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-32402199
11.
Insights into directional movement in molecular machines from free-energy calculations.
Phys Chem Chem Phys
; 22(15): 7888-7893, 2020 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32227040
12.
Lysine Mutation of the Claw-Arm-Like Loop Accelerates Catalysis by Cellobiohydrolases.
J Am Chem Soc
; 141(36): 14451-14459, 2019 09 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31432675
13.
Click RNA for Rapid Capture and Identification of Intracellular MicroRNA Targets.
Anal Chem
; 91(24): 15740-15747, 2019 12 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31714070
14.
Changes in Microenvironment Modulate the B- to A-DNA Transition.
J Chem Inf Model
; 59(5): 2324-2330, 2019 05 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30767527
15.
ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines.
J Chem Inf Model
; 58(7): 1315-1318, 2018 07 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-29874076
16.
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.
J Chem Inf Model
; 58(3): 556-560, 2018 03 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-29405709
17.
Conformational changes of DNA induced by a trans-azobenzene derivative via non-covalent interactions.
Phys Chem Chem Phys
; 20(35): 22645-22651, 2018 Sep 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30132482
18.
Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning.
J Phys Chem Lett
; 15(6): 1774-1783, 2024 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-38329095
19.
Understanding the Reversible Binding of a Multichain Protein-Protein Complex through Free-Energy Calculations.
J Phys Chem B
; 128(15): 3598-3604, 2024 Apr 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-38574232
20.
Analyzing Molecular Dynamics Trajectories Thermodynamically through Artificial Intelligence.
J Chem Theory Comput
; 20(2): 665-676, 2024 Jan 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-38193858