235 related articles for article (PubMed ID: 32343883)
21. Towards exact molecular dynamics simulations with machine-learned force fields.
Chmiela S; Sauceda HE; Müller KR; Tkatchenko A
Nat Commun; 2018 Sep; 9(1):3887. PubMed ID: 30250077
[TBL] [Abstract][Full Text] [Related]
22. Atom-atom partitioning of total (super)molecular energy: the hidden terms of classical force fields.
Rafat M; Popelier PL
J Comput Chem; 2007 Jan; 28(1):292-301. PubMed ID: 17109431
[TBL] [Abstract][Full Text] [Related]
23. Performance of GFN1-xTB for periodic optimization of metal organic frameworks.
Nurhuda M; Perry CC; Addicoat MA
Phys Chem Chem Phys; 2022 May; 24(18):10906-10914. PubMed ID: 35451436
[TBL] [Abstract][Full Text] [Related]
24. Toward a Broadly Applicable Force Field for d(6)-Piano Stool Complexes.
Schmid MH; Ward TR; Meuwly M
J Chem Theory Comput; 2013 May; 9(5):2313-23. PubMed ID: 26583724
[TBL] [Abstract][Full Text] [Related]
25. Quickstart guide to model structures and interactions of artificial molecular muscles with efficient computational methods.
Kohn J; Spicher S; Bursch M; Grimme S
Chem Commun (Camb); 2021 Dec; 58(2):258-261. PubMed ID: 34881755
[TBL] [Abstract][Full Text] [Related]
26. Embedding Quantum Statistical Excitations in a Classical Force Field.
Atlas SR
J Phys Chem A; 2021 May; 125(17):3760-3775. PubMed ID: 33891401
[TBL] [Abstract][Full Text] [Related]
27. A neural network potential for the IRMOF series and its application for thermal and mechanical behaviors.
Tayfuroglu O; Kocak A; Zorlu Y
Phys Chem Chem Phys; 2022 May; 24(19):11882-11897. PubMed ID: 35510633
[TBL] [Abstract][Full Text] [Related]
28. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
Monari A; Rivail JL; Assfeld X
Acc Chem Res; 2013 Feb; 46(2):596-603. PubMed ID: 23249409
[TBL] [Abstract][Full Text] [Related]
29. An all-atom force field developed for Zn₄O(RCO₂)₆ metal organic frameworks.
Sun Y; Sun H
J Mol Model; 2014 Mar; 20(3):2146. PubMed ID: 24562858
[TBL] [Abstract][Full Text] [Related]
30. Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties.
Gallegos LC; Luchini G; St John PC; Kim S; Paton RS
Acc Chem Res; 2021 Feb; 54(4):827-836. PubMed ID: 33534534
[TBL] [Abstract][Full Text] [Related]
31. Advances in Docking.
Sulimov VB; Kutov DC; Sulimov AV
Curr Med Chem; 2019; 26(42):7555-7580. PubMed ID: 30182836
[TBL] [Abstract][Full Text] [Related]
32. First-principles-based multiscale, multiparadigm molecular mechanics and dynamics methods for describing complex chemical processes.
Jaramillo-Botero A; Nielsen R; Abrol R; Su J; Pascal T; Mueller J; Goddard WA
Top Curr Chem; 2012; 307():1-42. PubMed ID: 21243466
[TBL] [Abstract][Full Text] [Related]
33. Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?
Dauber-Osguthorpe P; Hagler AT
J Comput Aided Mol Des; 2019 Feb; 33(2):133-203. PubMed ID: 30506158
[TBL] [Abstract][Full Text] [Related]
34. Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods.
Ehlert S; Stahn M; Spicher S; Grimme S
J Chem Theory Comput; 2021 Jul; 17(7):4250-4261. PubMed ID: 34185531
[TBL] [Abstract][Full Text] [Related]
35. First-Principles Molecular Dynamics Studies of Organometallic Complexes and Homogeneous Catalytic Processes.
Vidossich P; Lledós A; Ujaque G
Acc Chem Res; 2016 Jun; 49(6):1271-8. PubMed ID: 27268523
[TBL] [Abstract][Full Text] [Related]
36. Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics.
Hagler AT
J Comput Aided Mol Des; 2019 Feb; 33(2):205-264. PubMed ID: 30506159
[TBL] [Abstract][Full Text] [Related]
37. An extensible and systematic force field, ESFF, for molecular modeling of organic, inorganic, and organometallic systems.
Shi S; Yan L; Yang Y; Fisher-Shaulsky J; Thacher T
J Comput Chem; 2003 Jul; 24(9):1059-76. PubMed ID: 12759906
[TBL] [Abstract][Full Text] [Related]
38. Predicting Molecular Photochemistry Using Machine-Learning-Enhanced Quantum Dynamics Simulations.
Richings GW; Habershon S
Acc Chem Res; 2022 Jan; 55(2):209-220. PubMed ID: 34982533
[TBL] [Abstract][Full Text] [Related]
39. Computer Generated Realistic Interstellar Icy Grain Models: Physicochemical Properties and Interaction with NH
Germain A; Tinacci L; Pantaleone S; Ceccarelli C; Ugliengo P
ACS Earth Space Chem; 2022 May; 6(5):1286-1298. PubMed ID: 35620318
[TBL] [Abstract][Full Text] [Related]
40. Evaluation of the MACE force field architecture: From medicinal chemistry to materials science.
Kovács DP; Batatia I; Arany ES; Csányi G
J Chem Phys; 2023 Jul; 159(4):. PubMed ID: 37522405
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]