185 related articles for article (PubMed ID: 37856313)
1. Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions.
Illarionov A; Sakipov S; Pereyaslavets L; Kurnikov IV; Kamath G; Butin O; Voronina E; Ivahnenko I; Leontyev I; Nawrocki G; Darkhovskiy M; Olevanov M; Cherniavskyi YK; Lock C; Greenslade S; Sankaranarayanan SK; Kurnikova MG; Potoff J; Kornberg RD; Levitt M; Fain B
J Am Chem Soc; 2023 Nov; 145(43):23620-23629. PubMed ID: 37856313
[TBL] [Abstract][Full Text] [Related]
2. Protein-Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field.
Nawrocki G; Leontyev I; Sakipov S; Darkhovskiy M; Kurnikov I; Pereyaslavets L; Kamath G; Voronina E; Butin O; Illarionov A; Olevanov M; Kostikov A; Ivahnenko I; Patel DS; Sankaranarayanan SKRS; Kurnikova MG; Lock C; Crooks GE; Levitt M; Kornberg RD; Fain B
J Chem Theory Comput; 2022 Dec; 18(12):7751-7763. PubMed ID: 36459593
[TBL] [Abstract][Full Text] [Related]
3. Accurate Reproduction of Quantum Mechanical Many-Body Interactions in Peptide Main-Chain Hydrogen-Bonding Oligomers by the Polarizable Gaussian Multipole Model.
Zhao S; Wei H; Cieplak P; Duan Y; Luo R
J Chem Theory Comput; 2022 Oct; 18(10):6172-6188. PubMed ID: 36094401
[TBL] [Abstract][Full Text] [Related]
4. Toward a general neural network force field for protein simulations: Refining the intramolecular interaction in protein.
Zhang P; Yang W
J Chem Phys; 2023 Jul; 159(2):. PubMed ID: 37431910
[TBL] [Abstract][Full Text] [Related]
5. Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions.
Kamath G; Illarionov A; Sakipov S; Pereyaslavets L; Kurnikov IV; Butin O; Voronina E; Ivahnenko I; Leontyev I; Nawrocki G; Darkhovskiy M; Olevanov M; Cherniavskyi YK; Lock C; Greenslade S; Chen Y; Kornberg RD; Levitt M; Fain B
J Phys Chem A; 2024 Feb; 128(4):807-812. PubMed ID: 38232765
[TBL] [Abstract][Full Text] [Related]
6. Accurate determination of solvation free energies of neutral organic compounds from first principles.
Pereyaslavets L; Kamath G; Butin O; Illarionov A; Olevanov M; Kurnikov I; Sakipov S; Leontyev I; Voronina E; Gannon T; Nawrocki G; Darkhovskiy M; Ivahnenko I; Kostikov A; Scaranto J; Kurnikova MG; Banik S; Chan H; Sternberg MG; Sankaranarayanan SKRS; Crawford B; Potoff J; Levitt M; Kornberg RD; Fain B
Nat Commun; 2022 Jan; 13(1):414. PubMed ID: 35058472
[TBL] [Abstract][Full Text] [Related]
7. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
Lu Z; Yang W
J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525
[TBL] [Abstract][Full Text] [Related]
8. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
Hafner J
J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
[TBL] [Abstract][Full Text] [Related]
9. Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network.
Wang H; Yang W
J Chem Theory Comput; 2019 Feb; 15(2):1409-1417. PubMed ID: 30550274
[TBL] [Abstract][Full Text] [Related]
10. NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts.
Sparrow ZM; Ernst BG; Joo PT; Lao KU; DiStasio RA
J Chem Phys; 2021 Nov; 155(18):184303. PubMed ID: 34773949
[TBL] [Abstract][Full Text] [Related]
11. An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.
Huang J; Mei Y; König G; Simmonett AC; Pickard FC; Wu Q; Wang LP; MacKerell AD; Brooks BR; Shao Y
J Chem Theory Comput; 2017 Feb; 13(2):679-695. PubMed ID: 28081366
[TBL] [Abstract][Full Text] [Related]
12. Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.
Fox SJ; Pittock C; Tautermann CS; Fox T; Christ C; Malcolm NO; Essex JW; Skylaris CK
J Phys Chem B; 2013 Aug; 117(32):9478-85. PubMed ID: 23841453
[TBL] [Abstract][Full Text] [Related]
13. Recent advances toward a general purpose linear-scaling quantum force field.
Giese TJ; Huang M; Chen H; York DM
Acc Chem Res; 2014 Sep; 47(9):2812-20. PubMed ID: 24937206
[TBL] [Abstract][Full Text] [Related]
14. Fragment quantum mechanical calculation of proteins and its applications.
He X; Zhu T; Wang X; Liu J; Zhang JZ
Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673
[TBL] [Abstract][Full Text] [Related]
15. Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization.
Wen S; Beran GJ
J Chem Theory Comput; 2011 Nov; 7(11):3733-42. PubMed ID: 26598268
[TBL] [Abstract][Full Text] [Related]
16. Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments.
Lahey SJ; Thien Phuc TN; Rowley CN
J Chem Inf Model; 2020 Dec; 60(12):6258-6268. PubMed ID: 33263401
[TBL] [Abstract][Full Text] [Related]
17. Transferable next-generation force fields from simple liquids to complex materials.
Schmidt JR; Yu K; McDaniel JG
Acc Chem Res; 2015 Mar; 48(3):548-56. PubMed ID: 25688596
[TBL] [Abstract][Full Text] [Related]
18. A polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals.
Biswas PK; Gogonea V
J Chem Phys; 2008 Oct; 129(15):154108. PubMed ID: 19045177
[TBL] [Abstract][Full Text] [Related]
19. Estimates of ligand-binding affinities supported by quantum mechanical methods.
Söderhjelm P; Kongsted J; Genheden S; Ryde U
Interdiscip Sci; 2010 Mar; 2(1):21-37. PubMed ID: 20640794
[TBL] [Abstract][Full Text] [Related]
20. How accurate can a force field become? A polarizable multipole model combined with fragment-wise quantum-mechanical calculations.
Söderhjelm P; Ryde U
J Phys Chem A; 2009 Jan; 113(3):617-27. PubMed ID: 19093829
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
