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.
178 related articles for article (PubMed ID: 20740563)
1. An optimum strategy for solution chemistry using semiempirical molecular orbital method. II. Primary importance of reproducing electrostatic interaction in the QM/MM framework. Koyano Y; Takenaka N; Nakagawa Y; Nagaoka M J Comput Chem; 2010 Nov; 31(14):2628-41. PubMed ID: 20740563 [TBL] [Abstract][Full Text] [Related]
2. An optimum strategy for solution chemistry using semiempirical molecular orbital method: importance of description of charge distribution. Takenaka N; Koyano Y; Nakagawa Y; Nagaoka M J Comput Chem; 2010 Apr; 31(6):1287-96. PubMed ID: 19847779 [TBL] [Abstract][Full Text] [Related]
3. 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]
4. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface. Hu H; Lu Z; Parks JM; Burger SK; Yang W J Chem Phys; 2008 Jan; 128(3):034105. PubMed ID: 18205486 [TBL] [Abstract][Full Text] [Related]
5. Self-consistent polarization neglect of diatomic differential overlap: application to water clusters. Chang DT; Schenter GK; Garrett BC J Chem Phys; 2008 Apr; 128(16):164111. PubMed ID: 18447425 [TBL] [Abstract][Full Text] [Related]
6. QM/QM docking method based on the variational finite localized molecular orbital approximation. Anisimov VM; Bugaenko VL J Comput Chem; 2009 Apr; 30(5):784-98. PubMed ID: 18727154 [TBL] [Abstract][Full Text] [Related]
7. Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions. Rosta E; Klähn M; Warshel A J Phys Chem B; 2006 Feb; 110(6):2934-41. PubMed ID: 16471904 [TBL] [Abstract][Full Text] [Related]
8. 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]
9. Ab initio QM/MM simulation of Ag+ in 18.6% aqueous ammonia solution: structure and dynamics investigations. Armunanto R; Schwenk CF; Rode BM J Phys Chem A; 2005 May; 109(20):4437-41. PubMed ID: 16833778 [TBL] [Abstract][Full Text] [Related]
10. Transition-state characterization of the ammonia ionization process in aqueous solution via the free-energy gradient method. Nagaoka M; Nagae Y; Koyano Y; Oishi Y J Phys Chem A; 2006 Apr; 110(13):4555-63. PubMed ID: 16571063 [TBL] [Abstract][Full Text] [Related]
11. Multicanonical ab inito QM/MM molecular dynamics simulation of a peptide in an aqueous environment. Jono R; Watanabe Y; Shimizu K; Terada T J Comput Chem; 2010 Apr; 31(6):1168-75. PubMed ID: 19847783 [TBL] [Abstract][Full Text] [Related]
12. Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution. Higashi M; Hayashi S; Kato S J Chem Phys; 2007 Apr; 126(14):144503. PubMed ID: 17444719 [TBL] [Abstract][Full Text] [Related]
13. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study. Koch DM; Peslherbe GH J Phys Chem B; 2008 Jan; 112(2):636-49. PubMed ID: 18183959 [TBL] [Abstract][Full Text] [Related]
14. Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations. Yamada K; Koyano Y; Okamoto T; Asada T; Koga N; Nagaoka M J Comput Chem; 2011 Nov; 32(14):3092-104. PubMed ID: 21815177 [TBL] [Abstract][Full Text] [Related]
15. [Application of fragment molecular orbital (FMO) method to biomacromolecules]. Nakano T Kokuritsu Iyakuhin Shokuhin Eisei Kenkyusho Hokoku; 2010; (128):34-8. PubMed ID: 21381393 [TBL] [Abstract][Full Text] [Related]
16. Structural and dynamical properties of the V(3+) ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation. Kritayakornupong C J Comput Chem; 2009 Dec; 30(16):2777-83. PubMed ID: 19408283 [TBL] [Abstract][Full Text] [Related]
17. Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase. Ishida T J Chem Phys; 2008 Sep; 129(12):125105. PubMed ID: 19045066 [TBL] [Abstract][Full Text] [Related]
18. Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping. Xiang Y; Warshel A J Phys Chem B; 2008 Jan; 112(3):1007-15. PubMed ID: 18166038 [TBL] [Abstract][Full Text] [Related]
19. 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]
20. Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations. Mo Y; Gao J J Phys Chem B; 2006 Feb; 110(7):2976-80. PubMed ID: 16494296 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]