107 related articles for article (PubMed ID: 32447956)
21. Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method.
Fedorov DG; Nakamura T
J Phys Chem Lett; 2022 Feb; 13(6):1596-1601. PubMed ID: 35142207
[TBL] [Abstract][Full Text] [Related]
22. Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis.
Cobar EA; Horn PR; Bergman RG; Head-Gordon M
Phys Chem Chem Phys; 2012 Nov; 14(44):15328-39. PubMed ID: 23052011
[TBL] [Abstract][Full Text] [Related]
23. Fully analytic energy gradient in the fragment molecular orbital method.
Nagata T; Brorsen K; Fedorov DG; Kitaura K; Gordon MS
J Chem Phys; 2011 Mar; 134(12):124115. PubMed ID: 21456653
[TBL] [Abstract][Full Text] [Related]
24. Pair interaction energy decomposition analysis.
Fedorov DG; Kitaura K
J Comput Chem; 2007 Jan; 28(1):222-37. PubMed ID: 17109433
[TBL] [Abstract][Full Text] [Related]
25. Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.
Nishimoto Y; Fedorov DG
J Comput Chem; 2017 Mar; 38(7):406-418. PubMed ID: 28114730
[TBL] [Abstract][Full Text] [Related]
26. Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach.
Das AK; Liu M; Head-Gordon T
J Chem Theory Comput; 2022 Feb; 18(2):953-967. PubMed ID: 35072483
[TBL] [Abstract][Full Text] [Related]
27. Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory.
Bizzarro BB; Egan CK; Paesani F
J Chem Theory Comput; 2019 May; 15(5):2983-2995. PubMed ID: 30913392
[TBL] [Abstract][Full Text] [Related]
28. Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces.
Riera M; Mardirossian N; Bajaj P; Götz AW; Paesani F
J Chem Phys; 2017 Oct; 147(16):161715. PubMed ID: 29096469
[TBL] [Abstract][Full Text] [Related]
29. Predictive Simulations of Ionization Energies of Solvated Halide Ions with Relativistic Embedded Equation of Motion Coupled Cluster Theory.
Bouchafra Y; Shee A; Réal F; Vallet V; Severo Pereira Gomes A
Phys Rev Lett; 2018 Dec; 121(26):266001. PubMed ID: 30636145
[TBL] [Abstract][Full Text] [Related]
30. Time-dependent density functional theory based upon the fragment molecular orbital method.
Chiba M; Fedorov DG; Kitaura K
J Chem Phys; 2007 Sep; 127(10):104108. PubMed ID: 17867738
[TBL] [Abstract][Full Text] [Related]
31. VISCANA: visualized cluster analysis of protein-ligand interaction based on the ab initio fragment molecular orbital method for virtual ligand screening.
Amari S; Aizawa M; Zhang J; Fukuzawa K; Mochizuki Y; Iwasawa Y; Nakata K; Chuman H; Nakano T
J Chem Inf Model; 2006; 46(1):221-30. PubMed ID: 16426058
[TBL] [Abstract][Full Text] [Related]
32. On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies.
Laricchia S; Fabiano E; Della Sala F
J Chem Phys; 2012 Jul; 137(1):014102. PubMed ID: 22779632
[TBL] [Abstract][Full Text] [Related]
33. Assessing Many-Body Effects of Water Self-Ions. I: OH
Egan CK; Paesani F
J Chem Theory Comput; 2018 Apr; 14(4):1982-1997. PubMed ID: 29543452
[TBL] [Abstract][Full Text] [Related]
34. Molecular energies from an incremental fragmentation method.
Meitei OR; Heßelmann A
J Chem Phys; 2016 Feb; 144(8):084109. PubMed ID: 26931683
[TBL] [Abstract][Full Text] [Related]
35. The importance of three-body terms in the fragment molecular orbital method.
Fedorov DG; Kitaura K
J Chem Phys; 2004 Apr; 120(15):6832-40. PubMed ID: 15267582
[TBL] [Abstract][Full Text] [Related]
36. Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.
Wang B; Yang KR; Xu X; Isegawa M; Leverentz HR; Truhlar DG
Acc Chem Res; 2014 Sep; 47(9):2731-8. PubMed ID: 24841937
[TBL] [Abstract][Full Text] [Related]
37. Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.
Chudyk EI; Sarrat L; Aldeghi M; Fedorov DG; Bodkin MJ; James T; Southey M; Robinson R; Morao I; Heifetz A
Methods Mol Biol; 2018; 1705():179-195. PubMed ID: 29188563
[TBL] [Abstract][Full Text] [Related]
38. Assessing Many-Body Effects of Water Self-Ions. II: H
Egan CK; Paesani F
J Chem Theory Comput; 2019 Sep; 15(9):4816-4833. PubMed ID: 31345030
[TBL] [Abstract][Full Text] [Related]
39. Characterising GPCR-ligand interactions using a fragment molecular orbital-based approach.
Heifetz A; James T; Southey M; Morao I; Aldeghi M; Sarrat L; Fedorov DG; Bodkin MJ; Townsend-Nicholson A
Curr Opin Struct Biol; 2019 Apr; 55():85-92. PubMed ID: 31022570
[TBL] [Abstract][Full Text] [Related]
40. Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method.
Otsuka T; Okimoto N; Taiji M
J Comput Chem; 2015 Nov; 36(30):2209-18. PubMed ID: 26400829
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
