188 related articles for article (PubMed ID: 15267920)
1. Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules.
Chen XH; Zhang DW; Zhang JZ
J Chem Phys; 2004 Jan; 120(2):839-44. PubMed ID: 15267920
[TBL] [Abstract][Full Text] [Related]
2. Theoretical method for full ab initio calculation of DNA/RNA-ligand interaction energy.
Chen XH; Zhang JZ
J Chem Phys; 2004 Jun; 120(24):11386-91. PubMed ID: 15268172
[TBL] [Abstract][Full Text] [Related]
3. A new quantum method for electrostatic solvation energy of protein.
Mei Y; Ji C; Zhang JZ
J Chem Phys; 2006 Sep; 125(9):094906. PubMed ID: 16965118
[TBL] [Abstract][Full Text] [Related]
4. Quantum study of HIV-1 protease-bridge water interaction.
Duan LL; Tong Y; Mei Y; Zhang QG; Zhang JZ
J Chem Phys; 2007 Oct; 127(14):145101. PubMed ID: 17935445
[TBL] [Abstract][Full Text] [Related]
5. The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy.
He X; Zhang JZ
J Chem Phys; 2006 May; 124(18):184703. PubMed ID: 16709127
[TBL] [Abstract][Full Text] [Related]
6. A new method for direct calculation of total energy of protein.
He X; Zhang JZ
J Chem Phys; 2005 Jan; 122(3):31103. PubMed ID: 15740185
[TBL] [Abstract][Full Text] [Related]
7. Quantum mechanical map for protein-ligand binding with application to beta-trypsin/benzamidine complex.
Zhang DW; Xiang Y; Gao AM; Zhang JZ
J Chem Phys; 2004 Jan; 120(3):1145-8. PubMed ID: 15268233
[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. Molecular fractionation with conjugated caps density matrix with pairwise interaction correction for protein energy calculation.
Chen XH; Zhang JZ
J Chem Phys; 2006 Jul; 125(4):44903. PubMed ID: 16942188
[TBL] [Abstract][Full Text] [Related]
10. Molecular caps for full quantum mechanical computation of peptide-water interaction energy.
Zhang DW; Chen XH; Zhang JZ
J Comput Chem; 2003 Nov; 24(15):1846-52. PubMed ID: 14515367
[TBL] [Abstract][Full Text] [Related]
11. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
Ruckenstein E; Shulgin IL; Tilson JL
J Phys Chem A; 2005 Feb; 109(5):807-15. PubMed ID: 16838951
[TBL] [Abstract][Full Text] [Related]
12. Ab initio and QM/MM study of electron addition on the disulfide bond in thioredoxin.
Rickard GA; Bergès J; Houèe-Levin C; Rauk A
J Phys Chem B; 2008 May; 112(18):5774-87. PubMed ID: 18447348
[TBL] [Abstract][Full Text] [Related]
13. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
Arnautova YA; Jagielska A; Scheraga HA
J Phys Chem B; 2006 Mar; 110(10):5025-44. PubMed ID: 16526746
[TBL] [Abstract][Full Text] [Related]
14. An efficient approach for ab initio energy calculation of biopolymers.
Chen X; Zhang Y; Zhang JZ
J Chem Phys; 2005 May; 122(18):184105. PubMed ID: 15918692
[TBL] [Abstract][Full Text] [Related]
15. Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model.
Jiang N; Ma J
J Phys Chem A; 2008 Oct; 112(40):9854-67. PubMed ID: 18788721
[TBL] [Abstract][Full Text] [Related]
16. An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules.
Li S; Li W; Fang T
J Am Chem Soc; 2005 May; 127(19):7215-26. PubMed ID: 15884963
[TBL] [Abstract][Full Text] [Related]
17. 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]
18. Quantum computational analysis for drug resistance of HIV-1 reverse transcriptase to nevirapine through point mutations.
He X; Mei Y; Xiang Y; Zhang DW; Zhang JZ
Proteins; 2005 Nov; 61(2):423-32. PubMed ID: 16114038
[TBL] [Abstract][Full Text] [Related]
19. 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]
20. Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.
Maurer P; Iftimie R
J Chem Phys; 2010 Feb; 132(7):074112. PubMed ID: 20170220
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]