279 related articles for article (PubMed ID: 16709127)
1. 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]
2. Electrostatically embedded generalized molecular fractionation with conjugate caps method for full quantum mechanical calculation of protein energy.
Wang X; Liu J; Zhang JZ; He X
J Phys Chem A; 2013 Aug; 117(32):7149-61. PubMed ID: 23452268
[TBL] [Abstract][Full Text] [Related]
3. 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]
4. 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]
5. 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]
6. An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins.
Jia X; Wang X; Liu J; Zhang JZ; Mei Y; He X
J Chem Phys; 2013 Dec; 139(21):214104. PubMed ID: 24320361
[TBL] [Abstract][Full Text] [Related]
7. 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]
8. 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]
9. 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]
10. Full QM Calculation of RNA Energy Using Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method.
Jin X; Zhang JZ; He X
J Phys Chem A; 2017 Mar; 121(12):2503-2514. PubMed ID: 28264557
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. 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]
13. 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]
14. A Fragment Quantum Mechanical Method for Metalloproteins.
Xu M; He X; Zhu T; Zhang JZH
J Chem Theory Comput; 2019 Feb; 15(2):1430-1439. PubMed ID: 30620584
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. 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]
17. Fragment-based quantum mechanical calculation of protein-protein binding affinities.
Wang Y; Liu J; Li J; He X
J Comput Chem; 2018 Aug; 39(21):1617-1628. PubMed ID: 29707784
[TBL] [Abstract][Full Text] [Related]
18. Calculation of affinities of peptides for proteins.
Donnini S; Juffer AH
J Comput Chem; 2004 Feb; 25(3):393-411. PubMed ID: 14696074
[TBL] [Abstract][Full Text] [Related]
19. Ab initio quantum mechanical study of the binding energies of human estrogen receptor alpha with its ligands: an application of fragment molecular orbital method.
Fukuzawa K; Kitaura K; Uebayasi M; Nakata K; Kaminuma T; Nakano T
J Comput Chem; 2005 Jan; 26(1):1-10. PubMed ID: 15521089
[TBL] [Abstract][Full Text] [Related]
20. Combining the Fragmentation Approach and Neural Network Potential Energy Surfaces of Fragments for Accurate Calculation of Protein Energy.
Wang Z; Han Y; Li J; He X
J Phys Chem B; 2020 Apr; 124(15):3027-3035. PubMed ID: 32208716
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
