These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
152 related articles for article (PubMed ID: 25367040)
21. Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model. Jiang N; Ma J J Phys Chem A; 2008 Oct; 112(40):9854-67. PubMed ID: 18788721 [TBL] [Abstract][Full Text] [Related]
22. Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-beta-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry. Antony J; Piquemal JP; Gresh N J Comput Chem; 2005 Aug; 26(11):1131-47. PubMed ID: 15937993 [TBL] [Abstract][Full Text] [Related]
23. Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields. Zgarbová M; Rosnik AM; Luque FJ; Curutchet C; Jurečka P J Comput Chem; 2015 Sep; 36(25):1874-84. PubMed ID: 26224547 [TBL] [Abstract][Full Text] [Related]
24. Key role of the polarization anisotropy of water in modeling classical polarizable force fields. Piquemal JP; Chelli R; Procacci P; Gresh N J Phys Chem A; 2007 Aug; 111(33):8170-6. PubMed ID: 17665882 [TBL] [Abstract][Full Text] [Related]
25. Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics. Roux C; Gresh N; Perera LE; Piquemal JP; Salmon L J Comput Chem; 2007 Apr; 28(5):938-57. PubMed ID: 17253648 [TBL] [Abstract][Full Text] [Related]
26. Specific interactions between 2-trans enoyl-acyl carrier protein reductase and its ligand: Protein-ligand docking and ab initio fragment molecular orbital calculations. Phusi N; Sato R; Ezawa T; Tomioka S; Hanwarinroj C; Khamsri B; Kamsri P; Punkvang A; Pungpo P; Kurita N J Mol Graph Model; 2019 May; 88():299-308. PubMed ID: 30826710 [TBL] [Abstract][Full Text] [Related]
27. Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization? de Courcy B; Piquemal JP; Gresh N J Chem Theory Comput; 2008 Oct; 4(10):1659-68. PubMed ID: 26620173 [TBL] [Abstract][Full Text] [Related]
28. Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li Gresh N; Naseem-Khan S; Lagardère L; Piquemal JP; Sponer JE; Sponer J J Phys Chem B; 2017 Apr; 121(16):3997-4014. PubMed ID: 28363025 [TBL] [Abstract][Full Text] [Related]
29. Some practical approaches to treating electrostatic polarization of proteins. Ji C; Mei Y Acc Chem Res; 2014 Sep; 47(9):2795-803. PubMed ID: 24883956 [TBL] [Abstract][Full Text] [Related]
30. Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investigation. Gresh N; Shi GB J Comput Chem; 2004 Jan; 25(2):160-8. PubMed ID: 14648615 [TBL] [Abstract][Full Text] [Related]
31. Modeling Polarization in Proteins and Protein-ligand Complexes: Methods and Preliminary Results. Friesner RA Adv Protein Chem; 2005; 72():79-104. PubMed ID: 16581373 [TBL] [Abstract][Full Text] [Related]
32. A new force field (ECEPP-05) for peptides, proteins, and organic molecules. Arnautova YA; Jagielska A; Scheraga HA J Phys Chem B; 2006 Mar; 110(10):5025-44. PubMed ID: 16526746 [TBL] [Abstract][Full Text] [Related]
33. Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations. Rai BK; Sresht V; Yang Q; Unwalla R; Tu M; Mathiowetz AM; Bakken GA J Chem Inf Model; 2019 Oct; 59(10):4195-4208. PubMed ID: 31573196 [TBL] [Abstract][Full Text] [Related]
34. Revealing the importance of linkers in K-series oxime reactivators for tabun-inhibited AChE using quantum chemical, docking and SMD studies. Ghosh S; Chandar NB; Jana K; Ganguly B J Comput Aided Mol Des; 2017 Aug; 31(8):729-742. PubMed ID: 28646405 [TBL] [Abstract][Full Text] [Related]
35. Using robotics to fold proteins and dock ligands. Brutlag D; Apaydin S; Guestrin C; Hsu D; Varma C; Singh A; Latombe JC Bioinformatics; 2002; 18 Suppl 2():S74. PubMed ID: 12385986 [TBL] [Abstract][Full Text] [Related]
36. Can Förster Theory Describe Stereoselective Energy Transfer Dynamics in a Protein-Ligand Complex? Pinheiro S; Curutchet C J Phys Chem B; 2017 Mar; 121(10):2265-2278. PubMed ID: 28235382 [TBL] [Abstract][Full Text] [Related]
37. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. Piquemal JP; Williams-Hubbard B; Fey N; Deeth RJ; Gresh N; Giessner-Prettre C J Comput Chem; 2003 Dec; 24(16):1963-70. PubMed ID: 14531050 [TBL] [Abstract][Full Text] [Related]