142 related articles for article (PubMed ID: 36566088)
1. Advances in computational methods for ligand binding kinetics.
Sohraby F; Nunes-Alves A
Trends Biochem Sci; 2023 May; 48(5):437-449. PubMed ID: 36566088
[TBL] [Abstract][Full Text] [Related]
2. Attempting Well-Tempered Funnel Metadynamics Simulations for the Evaluation of the Binding Kinetics of Methionine Aminopeptidase-II Inhibitors.
Rubina ; Moin ST
J Chem Inf Model; 2023 Dec; 63(24):7729-7743. PubMed ID: 38059911
[TBL] [Abstract][Full Text] [Related]
3. Recent progress in molecular simulation methods for drug binding kinetics.
Nunes-Alves A; Kokh DB; Wade RC
Curr Opin Struct Biol; 2020 Oct; 64():126-133. PubMed ID: 32771530
[TBL] [Abstract][Full Text] [Related]
4. Exploring the Ligand Binding/Unbinding Pathway by Selectively Enhanced Sampling of Ligand in a Protein-Ligand Complex.
Shao Q; Zhu W
J Phys Chem B; 2019 Sep; 123(38):7974-7983. PubMed ID: 31478672
[TBL] [Abstract][Full Text] [Related]
5. Ligand Gaussian Accelerated Molecular Dynamics 2 (LiGaMD2): Improved Calculations of Ligand Binding Thermodynamics and Kinetics with Closed Protein Pocket.
Wang J; Miao Y
J Chem Theory Comput; 2023 Feb; 19(3):733-745. PubMed ID: 36706316
[TBL] [Abstract][Full Text] [Related]
6. The prediction of protein-ligand unbinding for modern drug discovery.
Zhang Q; Zhao N; Meng X; Yu F; Yao X; Liu H
Expert Opin Drug Discov; 2022 Feb; 17(2):191-205. PubMed ID: 34731059
[TBL] [Abstract][Full Text] [Related]
7. Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics.
Badaoui M; Buigues PJ; Berta D; Mandana GM; Gu H; Földes T; Dickson CJ; Hornak V; Kato M; Molteni C; Parsons S; Rosta E
J Chem Theory Comput; 2022 Apr; 18(4):2543-2555. PubMed ID: 35195418
[TBL] [Abstract][Full Text] [Related]
8. Ranking of Ligand Binding Kinetics Using a Weighted Ensemble Approach and Comparison with a Multiscale Milestoning Approach.
Ahn SH; Jagger BR; Amaro RE
J Chem Inf Model; 2020 Nov; 60(11):5340-5352. PubMed ID: 32315175
[TBL] [Abstract][Full Text] [Related]
9. Predicting ligand binding affinity using on- and off-rates for the SAMPL6 SAMPLing challenge.
Dixon T; Lotz SD; Dickson A
J Comput Aided Mol Des; 2018 Oct; 32(10):1001-1012. PubMed ID: 30141102
[TBL] [Abstract][Full Text] [Related]
10. Role of Water Molecules in Protein-Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics.
Hüfner-Wulsdorf T; Klebe G
J Chem Inf Model; 2020 Mar; 60(3):1818-1832. PubMed ID: 32078307
[TBL] [Abstract][Full Text] [Related]
11. Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
Gobbo D; Piretti V; Di Martino RMC; Tripathi SK; Giabbai B; Storici P; Demitri N; Girotto S; Decherchi S; Cavalli A
J Chem Theory Comput; 2019 Aug; 15(8):4646-4659. PubMed ID: 31246463
[TBL] [Abstract][Full Text] [Related]
12. Predicting Biomolecular Binding Kinetics: A Review.
Wang J; Do HN; Koirala K; Miao Y
J Chem Theory Comput; 2023 Apr; 19(8):2135-2148. PubMed ID: 36989090
[TBL] [Abstract][Full Text] [Related]
13. Toward High-Throughput Predictive Modeling of Protein Binding/Unbinding Kinetics.
Chiu SH; Xie L
J Chem Inf Model; 2016 Jun; 56(6):1164-74. PubMed ID: 27159844
[TBL] [Abstract][Full Text] [Related]
14. New approaches for computing ligand-receptor binding kinetics.
Bruce NJ; Ganotra GK; Kokh DB; Sadiq SK; Wade RC
Curr Opin Struct Biol; 2018 Apr; 49():1-10. PubMed ID: 29132080
[TBL] [Abstract][Full Text] [Related]
15. SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Computational Tool to Estimate Molecular Kinetics and Its Application to Trypsin-Benzamidine Binding.
Votapka LW; Jagger BR; Heyneman AL; Amaro RE
J Phys Chem B; 2017 Apr; 121(15):3597-3606. PubMed ID: 28191969
[TBL] [Abstract][Full Text] [Related]
16. Kinetics of Ligand Binding Through Advanced Computational Approaches: A Review.
Dickson A; Tiwary P; Vashisth H
Curr Top Med Chem; 2017; 17(23):2626-2641. PubMed ID: 28413946
[TBL] [Abstract][Full Text] [Related]
17. Path separation of dissipation-corrected targeted molecular dynamics simulations of protein-ligand unbinding.
Wolf S; Post M; Stock G
J Chem Phys; 2023 Mar; 158(12):124106. PubMed ID: 37003731
[TBL] [Abstract][Full Text] [Related]
18. Baseline Model for Predicting Protein-Ligand Unbinding Kinetics through Machine Learning.
Amangeldiuly N; Karlov D; Fedorov MV
J Chem Inf Model; 2020 Dec; 60(12):5946-5956. PubMed ID: 33183000
[TBL] [Abstract][Full Text] [Related]
19. Bell-Evans model and steered molecular dynamics in uncovering the dissociation kinetics of ligands targeting G-protein-coupled receptors.
Akhunzada MJ; Yoon HJ; Deb I; Braka A; Wu S
Sci Rep; 2022 Sep; 12(1):15972. PubMed ID: 36153364
[TBL] [Abstract][Full Text] [Related]
20. Predicting Residence Time of GPCR Ligands with Machine Learning.
Potterton A; Heifetz A; Townsend-Nicholson A
Methods Mol Biol; 2022; 2390():191-205. PubMed ID: 34731470
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
