586 related articles for article (PubMed ID: 25098651)
1. Explicit polarization: a quantum mechanical framework for developing next generation force fields.
Gao J; Truhlar DG; Wang Y; Mazack MJ; Löffler P; Provorse MR; Rehak P
Acc Chem Res; 2014 Sep; 47(9):2837-45. PubMed ID: 25098651
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Communication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method.
Gao J; Wang Y
J Chem Phys; 2012 Feb; 136(7):071101. PubMed ID: 22360228
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. Quantum mechanical force field for water with explicit electronic polarization.
Han J; Mazack MJ; Zhang P; Truhlar DG; Gao J
J Chem Phys; 2013 Aug; 139(5):054503. PubMed ID: 23927266
[TBL] [Abstract][Full Text] [Related]
6. Molecular dynamics and quantum mechanics of RNA: conformational and chemical change we can believe in.
Ditzler MA; Otyepka M; Sponer J; Walter NG
Acc Chem Res; 2010 Jan; 43(1):40-7. PubMed ID: 19754142
[TBL] [Abstract][Full Text] [Related]
7. 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]
8. Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview.
Riniker S
J Chem Inf Model; 2018 Mar; 58(3):565-578. PubMed ID: 29510041
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization.
Mazack MJ; Gao J
J Chem Phys; 2014 May; 140(20):204501. PubMed ID: 24880295
[TBL] [Abstract][Full Text] [Related]
11. Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.
Lemkul JA; MacKerell AD
J Chem Theory Comput; 2017 May; 13(5):2053-2071. PubMed ID: 28399366
[TBL] [Abstract][Full Text] [Related]
12. The Design of a Next Generation Force Field: The X-POL Potential.
Xie W; Gao J
J Chem Theory Comput; 2007 Nov; 3(6):1890-1900. PubMed ID: 18985172
[TBL] [Abstract][Full Text] [Related]
13. The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field.
Xie W; Song L; Truhlar DG; Gao J
J Chem Phys; 2008 Jun; 128(23):234108. PubMed ID: 18570492
[TBL] [Abstract][Full Text] [Related]
14. A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.
Duan Y; Wu C; Chowdhury S; Lee MC; Xiong G; Zhang W; Yang R; Cieplak P; Luo R; Lee T; Caldwell J; Wang J; Kollman P
J Comput Chem; 2003 Dec; 24(16):1999-2012. PubMed ID: 14531054
[TBL] [Abstract][Full Text] [Related]
15. Current Status of AMOEBA-IL: A Multipolar/Polarizable Force Field for Ionic Liquids.
Vázquez-Montelongo EA; Vázquez-Cervantes JE; Cisneros GA
Int J Mol Sci; 2020 Jan; 21(3):. PubMed ID: 31973103
[TBL] [Abstract][Full Text] [Related]
16. A charge equilibration formalism for treating charge transfer effects in MD simulations: Application to water clusters.
Kumar Sinha S; Mehta M; Patel S
J Comput Chem; 2017 Jun; 38(16):1389-1409. PubMed ID: 28447346
[TBL] [Abstract][Full Text] [Related]
17. Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments.
Wang Y; Sosa CP; Cembran A; Truhlar DG; Gao J
J Phys Chem B; 2012 Jun; 116(23):6781-8. PubMed ID: 22428657
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
Patel S; Mackerell AD; Brooks CL
J Comput Chem; 2004 Sep; 25(12):1504-14. PubMed ID: 15224394
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]
