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.
163 related articles for article (PubMed ID: 30998344)
21. Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties. Beerepoot MT; Steindal AH; List NH; Kongsted J; Olsen JM J Chem Theory Comput; 2016 Apr; 12(4):1684-95. PubMed ID: 26938368 [TBL] [Abstract][Full Text] [Related]
22. Interfacing the Core-Shell or the Drude Polarizable Force Field With Car-Parrinello Molecular Dynamics for QM/MM Simulations. Sahoo SK; Nair NN Front Chem; 2018; 6():275. PubMed ID: 30042939 [TBL] [Abstract][Full Text] [Related]
23. Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations. Raghavan B; Paulikat M; Ahmad K; Callea L; Rizzi A; Ippoliti E; Mandelli D; Bonati L; De Vivo M; Carloni P J Chem Inf Model; 2023 Jun; 63(12):3647-3658. PubMed ID: 37319347 [TBL] [Abstract][Full Text] [Related]
24. A multiscale quantum mechanics/electromagnetics method for device simulations. Yam C; Meng L; Zhang Y; Chen G Chem Soc Rev; 2015 Apr; 44(7):1763-76. PubMed ID: 25611987 [TBL] [Abstract][Full Text] [Related]
25. Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment. Lu Y; Farrow MR; Fayon P; Logsdail AJ; Sokol AA; Catlow CRA; Sherwood P; Keal TW J Chem Theory Comput; 2019 Feb; 15(2):1317-1328. PubMed ID: 30511845 [TBL] [Abstract][Full Text] [Related]
26. Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard⁻Jones Parameters for Water and to Study Solvation of TiO₂ Nanoparticles. Ougaard Dohn A; Selli D; Fazio G; Ferraro L; Mortensen JJ; Civalleri B; Di Valentin C Molecules; 2018 Nov; 23(11):. PubMed ID: 30428551 [TBL] [Abstract][Full Text] [Related]
27. Protein effects in non-heme iron enzyme catalysis: insights from multiscale models. Proos Vedin N; Lundberg M J Biol Inorg Chem; 2016 Sep; 21(5-6):645-57. PubMed ID: 27364958 [TBL] [Abstract][Full Text] [Related]
28. Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding. Kästner J; Thiel S; Senn HM; Sherwood P; Thiel W J Chem Theory Comput; 2007 May; 3(3):1064-72. PubMed ID: 26627425 [TBL] [Abstract][Full Text] [Related]
29. Flexible boundary layer using exchange for embedding theories. I. Theory and implementation. Shen Z; Glover WJ J Chem Phys; 2021 Dec; 155(22):224112. PubMed ID: 34911322 [TBL] [Abstract][Full Text] [Related]
30. Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP. Nochebuena J; Simmonett AC; Cisneros GA J Chem Phys; 2024 May; 160(17):. PubMed ID: 38747990 [TBL] [Abstract][Full Text] [Related]
31. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields. Lagardère L; Jolly LH; Lipparini F; Aviat F; Stamm B; Jing ZF; Harger M; Torabifard H; Cisneros GA; Schnieders MJ; Gresh N; Maday Y; Ren PY; Ponder JW; Piquemal JP Chem Sci; 2018 Jan; 9(4):956-972. PubMed ID: 29732110 [TBL] [Abstract][Full Text] [Related]
32. An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations. Laino T; Mohamed F; Laio A; Parrinello M J Chem Theory Comput; 2006 Sep; 2(5):1370-8. PubMed ID: 26626844 [TBL] [Abstract][Full Text] [Related]
33. Adaptive Partitioning QM/MM Dynamics Simulations for Substrate Uptake, Product Release, and Solvent Exchange. Duster A; Garza C; Lin H Methods Enzymol; 2016; 577():341-57. PubMed ID: 27498644 [TBL] [Abstract][Full Text] [Related]
34. Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations through Force Matching. Maurer P; Laio A; Hugosson HW; Colombo MC; Rothlisberger U J Chem Theory Comput; 2007 Mar; 3(2):628-39. PubMed ID: 26637041 [TBL] [Abstract][Full Text] [Related]
35. fireball/amber: An Efficient Local-Orbital DFT QM/MM Method for Biomolecular Systems. Mendieta-Moreno JI; Walker RC; Lewis JP; Gómez-Puertas P; Mendieta J; Ortega J J Chem Theory Comput; 2014 May; 10(5):2185-93. PubMed ID: 26580543 [TBL] [Abstract][Full Text] [Related]
37. A Seamless Grid-Based Interface for Mean-Field QM/MM Coupled with Efficient Solvation Free Energy Calculations. Lim HK; Lee H; Kim H J Chem Theory Comput; 2016 Oct; 12(10):5088-5099. PubMed ID: 27585395 [TBL] [Abstract][Full Text] [Related]
38. Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges. Parandekar PV; Hratchian HP; Raghavachari K J Chem Phys; 2008 Oct; 129(14):145101. PubMed ID: 19045166 [TBL] [Abstract][Full Text] [Related]
39. 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]
40. Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules. Schaefer P; Riccardi D; Cui Q J Chem Phys; 2005 Jul; 123(1):014905. PubMed ID: 16035867 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]