121 related articles for article (PubMed ID: 38497727)
1. Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates.
Milia V; Tarrat N; Zanon C; Cortés J; Rapacioli M
J Chem Inf Model; 2024 Apr; 64(8):3290-3301. PubMed ID: 38497727
[TBL] [Abstract][Full Text] [Related]
2. Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules.
Izgorodina EI; Lin CY; Coote ML
Phys Chem Chem Phys; 2007 May; 9(20):2507-16. PubMed ID: 17508083
[TBL] [Abstract][Full Text] [Related]
3. Characterizing Energy Landscapes of Peptides Using a Combination of Stochastic Algorithms.
Devaurs D; Molloy K; Vaisset M; Shehu A; Siméon T; Cortés J
IEEE Trans Nanobioscience; 2015 Jul; 14(5):545-52. PubMed ID: 25935043
[TBL] [Abstract][Full Text] [Related]
4. Conformational ensembles and sampled energy landscapes: Analysis and comparison.
Cazals F; Dreyfus T; Mazauric D; Roth CA; Robert CH
J Comput Chem; 2015 Jun; 36(16):1213-31. PubMed ID: 25994596
[TBL] [Abstract][Full Text] [Related]
5. Elucidating the ensemble of functionally-relevant transitions in protein systems with a robotics-inspired method.
Molloy K; Shehu A
BMC Struct Biol; 2013; 13 Suppl 1(Suppl 1):S8. PubMed ID: 24565158
[TBL] [Abstract][Full Text] [Related]
6. Exploring the energy landscapes of flexible molecular loops using higher-dimensional continuation.
Porta JM; Jaillet L
J Comput Chem; 2013 Jan; 34(3):234-44. PubMed ID: 23015474
[TBL] [Abstract][Full Text] [Related]
7. Hybridizing rapidly exploring random trees and basin hopping yields an improved exploration of energy landscapes.
Roth CA; Dreyfus T; Robert CH; Cazals F
J Comput Chem; 2016 Mar; 37(8):739-52. PubMed ID: 26714673
[TBL] [Abstract][Full Text] [Related]
8. Endocrine Disruption: Computational Perspectives on Human Sex Hormone-Binding Globulin and Phthalate Plasticizers.
Sheikh IA; Turki RF; Abuzenadah AM; Damanhouri GA; Beg MA
PLoS One; 2016; 11(3):e0151444. PubMed ID: 26963243
[TBL] [Abstract][Full Text] [Related]
9. Screening of phthalate esters in 47 branded perfumes.
Al-Saleh I; Elkhatib R
Environ Sci Pollut Res Int; 2016 Jan; 23(1):455-68. PubMed ID: 26310707
[TBL] [Abstract][Full Text] [Related]
10. Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study.
Cuny J; Korchagina K; Menakbi C; Mineva T
J Mol Model; 2017 Mar; 23(3):72. PubMed ID: 28204939
[TBL] [Abstract][Full Text] [Related]
11. Balancing multiple objectives in conformation sampling to control decoy diversity in template-free protein structure prediction.
Zaman AB; Shehu A
BMC Bioinformatics; 2019 Apr; 20(1):211. PubMed ID: 31023237
[TBL] [Abstract][Full Text] [Related]
12. Potential Energy Surface-Based Automatic Deduction of Conformational Transition Networks and Its Application on Quantum Mechanical Landscapes of d-Glucose Conformers.
Satoh H; Oda T; Nakakoji K; Uno T; Tanaka H; Iwata S; Ohno K
J Chem Theory Comput; 2016 Nov; 12(11):5293-5308. PubMed ID: 27673598
[TBL] [Abstract][Full Text] [Related]
13. A Data-Driven Evolutionary Algorithm for Mapping Multibasin Protein Energy Landscapes.
Clausen R; Shehu A
J Comput Biol; 2015 Sep; 22(9):844-60. PubMed ID: 26203626
[TBL] [Abstract][Full Text] [Related]
14. The 6th Computational Structural Bioinformatics Workshop.
He J; Shehu A; Haspel N; Chen B
BMC Struct Biol; 2013; 13 Suppl 1(Suppl 1):I1. PubMed ID: 24564893
[TBL] [Abstract][Full Text] [Related]
15. Progress in protein-protein docking: atomic resolution predictions in the CAPRI experiment using RosettaDock with an improved treatment of side-chain flexibility.
Schueler-Furman O; Wang C; Baker D
Proteins; 2005 Aug; 60(2):187-94. PubMed ID: 15981249
[TBL] [Abstract][Full Text] [Related]
16. A memetic algorithm enables efficient local and global all-atom protein-protein docking with backbone and side-chain flexibility.
Varela D; Karlin V; André I
Structure; 2022 Nov; 30(11):1550-1558.e3. PubMed ID: 36265485
[TBL] [Abstract][Full Text] [Related]
17. Contamination of wines and spirits by phthalates: types of contaminants present, contamination sources and means of prevention.
Chatonnet P; Boutou S; Plana A
Food Addit Contam Part A Chem Anal Control Expo Risk Assess; 2014; 31(9):1605-15. PubMed ID: 25099435
[TBL] [Abstract][Full Text] [Related]
18. From Optimization to Mapping: An Evolutionary Algorithm for Protein Energy Landscapes.
Sapin E; De Jong KA; Shehu A
IEEE/ACM Trans Comput Biol Bioinform; 2018; 15(3):719-731. PubMed ID: 28113951
[TBL] [Abstract][Full Text] [Related]
19. Conformational analysis of a stereochemically complete set of cis-enediol peptide analogues.
Michielin O; Zoete V; Gierasch TM; Eckstein J; Napper A; Verdine G; Karplus M
J Am Chem Soc; 2002 Sep; 124(37):11131-41. PubMed ID: 12224961
[TBL] [Abstract][Full Text] [Related]
20. Mapping the Conformation Space of Wildtype and Mutant H-Ras with a Memetic, Cellular, and Multiscale Evolutionary Algorithm.
Clausen R; Ma B; Nussinov R; Shehu A
PLoS Comput Biol; 2015 Sep; 11(9):e1004470. PubMed ID: 26325505
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]