Search details
1.
Hierarchy of RNA functional dynamics.
Annu Rev Biochem
; 83: 441-66, 2014.
Article
in English
| MEDLINE | ID: mdl-24606137
2.
Selection pressures on evolution of ribonuclease H explored with rigorous free-energy-based design.
Proc Natl Acad Sci U S A
; 121(3): e2312029121, 2024 Jan 16.
Article
in English
| MEDLINE | ID: mdl-38194446
3.
Ligand Modulates Cross-Coupling between Riboswitch Folding and Transcriptional Pausing.
Mol Cell
; 72(3): 541-552.e6, 2018 11 01.
Article
in English
| MEDLINE | ID: mdl-30388413
4.
Deciphering the evolution of flavin-dependent monooxygenase stereoselectivity using ancestral sequence reconstruction.
Proc Natl Acad Sci U S A
; 120(15): e2218248120, 2023 04 11.
Article
in English
| MEDLINE | ID: mdl-37014851
5.
A fine balance of hydrophobic-electrostatic communication pathways in a pH-switching protein.
Proc Natl Acad Sci U S A
; 119(26): e2119686119, 2022 06 28.
Article
in English
| MEDLINE | ID: mdl-35737838
6.
Biocatalytic Stereoselective Oxidation of 2-Arylindoles.
J Am Chem Soc
; 146(4): 2728-2735, 2024 Jan 31.
Article
in English
| MEDLINE | ID: mdl-38237569
7.
Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small Molecules.
J Chem Inf Model
; 64(10): 4089-4101, 2024 May 27.
Article
in English
| MEDLINE | ID: mdl-38717640
8.
Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3.
J Chem Inf Model
; 64(3): 621-626, 2024 Feb 12.
Article
in English
| MEDLINE | ID: mdl-38276895
9.
Allostery in the dynamic coactivator domain KIX occurs through minor conformational micro-states.
PLoS Comput Biol
; 18(4): e1009977, 2022 04.
Article
in English
| MEDLINE | ID: mdl-35452454
10.
FASTDock: A Pipeline for Allosteric Drug Discovery.
J Chem Inf Model
; 63(22): 7219-7227, 2023 Nov 27.
Article
in English
| MEDLINE | ID: mdl-37939386
11.
M2 amphipathic helices facilitate pH-dependent conformational transition in influenza A virus.
Proc Natl Acad Sci U S A
; 117(7): 3583-3591, 2020 02 18.
Article
in English
| MEDLINE | ID: mdl-32015120
12.
Optimizing Multisite λ-Dynamics Throughput with Charge Renormalization.
J Chem Inf Model
; 62(6): 1479-1488, 2022 03 28.
Article
in English
| MEDLINE | ID: mdl-35286093
13.
Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4.
J Chem Inf Model
; 62(6): 1458-1470, 2022 03 28.
Article
in English
| MEDLINE | ID: mdl-35258972
14.
Frustration and folding of a TIM barrel protein.
Proc Natl Acad Sci U S A
; 116(33): 16378-16383, 2019 08 13.
Article
in English
| MEDLINE | ID: mdl-31346089
15.
Norstictic Acid Is a Selective Allosteric Transcriptional Regulator.
J Am Chem Soc
; 143(25): 9297-9302, 2021 06 30.
Article
in English
| MEDLINE | ID: mdl-34137598
16.
A strategy for proline and glycine mutations to proteins with alchemical free energy calculations.
J Comput Chem
; 42(15): 1088-1094, 2021 06 05.
Article
in English
| MEDLINE | ID: mdl-33844328
17.
Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy.
J Chem Inf Model
; 61(11): 5535-5549, 2021 11 22.
Article
in English
| MEDLINE | ID: mdl-34704754
18.
Conservation of coactivator engagement mechanism enables small-molecule allosteric modulators.
Proc Natl Acad Sci U S A
; 115(36): 8960-8965, 2018 09 04.
Article
in English
| MEDLINE | ID: mdl-30127017
19.
Accelerating the Generalized Born with Molecular Volume and Solvent Accessible Surface Area Implicit Solvent Model Using Graphics Processing Units.
J Comput Chem
; 41(8): 830-838, 2020 03 30.
Article
in English
| MEDLINE | ID: mdl-31875339
20.
Modeling pH-Dependent NMR Chemical Shift Perturbations in Peptides.
Biophys J
; 117(2): 258-268, 2019 07 23.
Article
in English
| MEDLINE | ID: mdl-31255294