250 related articles for article (PubMed ID: 30371112)
1. Gaussian accelerated molecular dynamics for elucidation of drug pathways.
Bhattarai A; Miao Y
Expert Opin Drug Discov; 2018 Nov; 13(11):1055-1065. PubMed ID: 30371112
[TBL] [Abstract][Full Text] [Related]
2. Gaussian accelerated molecular dynamics (GaMD): principles and applications.
Wang J; Arantes PR; Bhattarai A; Hsu RV; Pawnikar S; Huang YM; Palermo G; Miao Y
Wiley Interdiscip Rev Comput Mol Sci; 2021; 11(5):. PubMed ID: 34899998
[TBL] [Abstract][Full Text] [Related]
3. Binding Analysis Using Accelerated Molecular Dynamics Simulations and Future Perspectives.
Pawnikar S; Bhattarai A; Wang J; Miao Y
Adv Appl Bioinform Chem; 2022; 15():1-19. PubMed ID: 35023931
[TBL] [Abstract][Full Text] [Related]
4. Gaussian Accelerated Molecular Dynamics in NAMD.
Pang YT; Miao Y; Wang Y; McCammon JA
J Chem Theory Comput; 2017 Jan; 13(1):9-19. PubMed ID: 28034310
[TBL] [Abstract][Full Text] [Related]
5. Replica Exchange Gaussian Accelerated Molecular Dynamics: Improved Enhanced Sampling and Free Energy Calculation.
Huang YM; McCammon JA; Miao Y
J Chem Theory Comput; 2018 Apr; 14(4):1853-1864. PubMed ID: 29489349
[TBL] [Abstract][Full Text] [Related]
6. Acceleration of biomolecular kinetics in Gaussian accelerated molecular dynamics.
Miao Y
J Chem Phys; 2018 Aug; 149(7):072308. PubMed ID: 30134710
[TBL] [Abstract][Full Text] [Related]
7. Ligand Binding Pathways and Conformational Transitions of the HIV Protease.
Miao Y; Huang YM; Walker RC; McCammon JA; Chang CA
Biochemistry; 2018 Mar; 57(9):1533-1541. PubMed ID: 29394043
[TBL] [Abstract][Full Text] [Related]
8. Peptide Gaussian accelerated molecular dynamics (Pep-GaMD): Enhanced sampling and free energy and kinetics calculations of peptide binding.
Wang J; Miao Y
J Chem Phys; 2020 Oct; 153(15):154109. PubMed ID: 33092378
[TBL] [Abstract][Full Text] [Related]
9. Protein-Protein Interaction-Gaussian Accelerated Molecular Dynamics (PPI-GaMD): Characterization of Protein Binding Thermodynamics and Kinetics.
Wang J; Miao Y
J Chem Theory Comput; 2022 Mar; 18(3):1275-1285. PubMed ID: 35099970
[TBL] [Abstract][Full Text] [Related]
10. An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems.
Célerse F; Inizan TJ; Lagardère L; Adjoua O; Monmarché P; Miao Y; Derat E; Piquemal JP
J Chem Theory Comput; 2022 Feb; 18(2):968-977. PubMed ID: 35080892
[TBL] [Abstract][Full Text] [Related]
11. Gaussian Accelerated Molecular Dynamics in OpenMM.
Copeland MM; Do HN; Votapka L; Joshi K; Wang J; Amaro RE; Miao Y
J Phys Chem B; 2022 Aug; 126(31):5810-5820. PubMed ID: 35895977
[TBL] [Abstract][Full Text] [Related]
12. The full activation mechanism of the adenosine A
Li Y; Sun J; Li D; Lin J
Proc Natl Acad Sci U S A; 2022 Oct; 119(42):e2203702119. PubMed ID: 36215480
[TBL] [Abstract][Full Text] [Related]
13. Mechanism of the G-protein mimetic nanobody binding to a muscarinic G-protein-coupled receptor.
Miao Y; McCammon JA
Proc Natl Acad Sci U S A; 2018 Mar; 115(12):3036-3041. PubMed ID: 29507218
[TBL] [Abstract][Full Text] [Related]
14. Understanding the impact of binding free energy and kinetics calculations in modern drug discovery.
Adediwura VA; Koirala K; Do HN; Wang J; Miao Y
Expert Opin Drug Discov; 2024 Jun; 19(6):671-682. PubMed ID: 38722032
[TBL] [Abstract][Full Text] [Related]
15. Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation.
Miao Y; Feher VA; McCammon JA
J Chem Theory Comput; 2015 Aug; 11(8):3584-3595. PubMed ID: 26300708
[TBL] [Abstract][Full Text] [Related]
16. Gaussian Accelerated Molecular Dynamics: Theory, Implementation, and Applications.
Miao Y; McCammon JA
Annu Rep Comput Chem; 2017; 13():231-278. PubMed ID: 29720925
[TBL] [Abstract][Full Text] [Related]
17. Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems.
Zhao Y; Zhang J; Zhang H; Gu S; Deng Y; Tu Y; Hou T; Kang Y
J Phys Chem Lett; 2023 Feb; 14(4):1103-1112. PubMed ID: 36700836
[TBL] [Abstract][Full Text] [Related]
18. Replica-Exchange Umbrella Sampling Combined with Gaussian Accelerated Molecular Dynamics for Free-Energy Calculation of Biomolecules.
Oshima H; Re S; Sugita Y
J Chem Theory Comput; 2019 Oct; 15(10):5199-5208. PubMed ID: 31539245
[TBL] [Abstract][Full Text] [Related]
19. Ligand Gaussian Accelerated Molecular Dynamics (LiGaMD): Characterization of Ligand Binding Thermodynamics and Kinetics.
Miao Y; Bhattarai A; Wang J
J Chem Theory Comput; 2020 Sep; 16(9):5526-5547. PubMed ID: 32692556
[TBL] [Abstract][Full Text] [Related]
20. Mechanistic Insights into Specific G Protein Interactions with Adenosine Receptors.
Wang J; Miao Y
J Phys Chem B; 2019 Aug; 123(30):6462-6473. PubMed ID: 31283874
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
