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.
52. Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations. Schwabe T; Olsen JM; Sneskov K; Kongsted J; Christiansen O J Chem Theory Comput; 2011 Jul; 7(7):2209-17. PubMed ID: 26606490 [TBL] [Abstract][Full Text] [Related]
53. Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches. Petrone A; Cerezo J; Ferrer FJ; Donati G; Improta R; Rega N; Santoro F J Phys Chem A; 2015 May; 119(21):5426-38. PubMed ID: 25699575 [TBL] [Abstract][Full Text] [Related]
54. Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review. de la Lande A; Alvarez-Ibarra A; Hasnaoui K; Cailliez F; Wu X; Mineva T; Cuny J; Calaminici P; López-Sosa L; Geudtner G; Navizet I; Garcia Iriepa C; Salahub DR; Köster AM Molecules; 2019 Apr; 24(9):. PubMed ID: 31035516 [TBL] [Abstract][Full Text] [Related]
55. A comparative study of trypsin specificity based on QM/MM molecular dynamics simulation and QM/MM GBSA calculation. Chen J; Wang J; Zhang Q; Chen K; Zhu W J Biomol Struct Dyn; 2015; 33(12):2606-18. PubMed ID: 25562613 [TBL] [Abstract][Full Text] [Related]
56. Introduction to QM/MM simulations. Groenhof G Methods Mol Biol; 2013; 924():43-66. PubMed ID: 23034745 [TBL] [Abstract][Full Text] [Related]
57. QM/MM Calculations on Protein-RNA Complexes: Understanding Limitations of Classical MD Simulations and Search for Reliable Cost-Effective QM Methods. Pokorná P; Kruse H; Krepl M; Šponer J J Chem Theory Comput; 2018 Oct; 14(10):5419-5433. PubMed ID: 30199638 [TBL] [Abstract][Full Text] [Related]
58. Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study. Cui G; Thiel W J Phys Chem Lett; 2014 Aug; 5(15):2682-7. PubMed ID: 26277963 [TBL] [Abstract][Full Text] [Related]
59. Generation of Quantum Configurational Ensembles Using Approximate Potentials. Morado J; Mortenson PN; Nissink JWM; Verdonk ML; Ward RA; Essex JW; Skylaris CK J Chem Theory Comput; 2021 Nov; 17(11):7021-7042. PubMed ID: 34644088 [TBL] [Abstract][Full Text] [Related]
60. Quantum mechanics/molecular mechanics strategies for docking pose refinement: distinguishing between binders and decoys in cytochrome C peroxidase. Burger SK; Thompson DC; Ayers PW J Chem Inf Model; 2011 Jan; 51(1):93-101. PubMed ID: 21133348 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]