Systematic fragmentation of large molecules by annihilation.
暂无分享,去创建一个
[1] Donald G Truhlar,et al. Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters. , 2007, Journal of chemical theory and computation.
[2] Ye Mei,et al. A new quantum method for electrostatic solvation energy of protein. , 2006, The Journal of chemical physics.
[3] X. Chen,et al. Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules. , 2004, The Journal of chemical physics.
[4] Nan Jiang,et al. Electrostatic field-adapted molecular fractionation with conjugated caps for energy calculations of charged biomolecules. , 2006, The Journal of chemical physics.
[5] N. Hush,et al. Density-functional geometry optimization of the 150,000-atom photosystem-I trimer. , 2006, The Journal of chemical physics.
[6] Michael A Collins,et al. Approximate ab initio energies by systematic molecular fragmentation. , 2005, The Journal of chemical physics.
[7] Raghunath O. Ramabhadran,et al. Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy. , 2011, Journal of chemical theory and computation.
[8] Jiali Gao,et al. The Design of a Next Generation Force Field: The X-POL Potential. , 2007, Journal of chemical theory and computation.
[9] Jiali Gao,et al. Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory. , 2009, The journal of physical chemistry. A.
[10] Mark S Gordon,et al. Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies. , 2009, The journal of physical chemistry. A.
[11] V Ganesh,et al. Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies. , 2006, The Journal of chemical physics.
[12] Thom Vreven,et al. Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints , 2003, J. Comput. Chem..
[13] Ryan P A Bettens,et al. A new algorithm for molecular fragmentation in quantum chemical calculations. , 2006, The journal of physical chemistry. A.
[14] Mark S Gordon,et al. The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters. , 2012, Physical chemistry chemical physics : PCCP.
[15] Nicholas J Mayhall,et al. Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials. , 2011, Journal of chemical theory and computation.
[16] Mark S. Gordon,et al. Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer , 2007, J. Comput. Chem..
[17] Shuhua Li,et al. An efficient implementation of the generalized energy-based fragmentation approach for general large molecules. , 2010, The journal of physical chemistry. A.
[18] John Z. H. Zhang,et al. FULL AB INITIO COMPUTATION OF PROTEIN-WATER INTERACTION ENERGIES , 2004 .
[19] R. P. Bettens,et al. First principles NMR calculations by fragmentation. , 2007, The journal of physical chemistry. A.
[20] Kazuo Kitaura,et al. Extending the power of quantum chemistry to large systems with the fragment molecular orbital method. , 2007, The journal of physical chemistry. A.
[21] Anthony J Stone,et al. Distributed Multipole Analysis: Stability for Large Basis Sets. , 2005, Journal of chemical theory and computation.
[22] Donald G Truhlar,et al. X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water. , 2009, Journal of chemical theory and computation.
[23] R. P. Bettens,et al. Accurately reproducing ab initio electrostatic potentials with multipoles and fragmentation. , 2009, The journal of physical chemistry. A.
[24] P. Kollman,et al. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules , 1995 .
[25] John Z. H. Zhang,et al. Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy , 2003 .
[26] Wei Li,et al. An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules. , 2005, Journal of the American Chemical Society.
[27] K. Morokuma,et al. ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition , 1996 .
[28] Michael A. Collins,et al. Accurate treatment of nonbonded interactions within systematic molecular fragmentation , 2009 .
[29] Mark S. Gordon,et al. Accurate methods for large molecular systems. , 2009, The journal of physical chemistry. B.
[30] Michael A Collins,et al. Accuracy and efficiency of electronic energies from systematic molecular fragmentation. , 2006, The Journal of chemical physics.
[31] Wei Li,et al. Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules. , 2007, The journal of physical chemistry. A.
[32] Ryan P. A. Bettens,et al. On the accurate reproduction of ab initio interaction energies between an enzyme and substrate , 2007 .
[33] K. Kitaura,et al. Systematic study of the embedding potential description in the fragment molecular orbital method. , 2010, The journal of physical chemistry. A.