Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins

Energy-Based Molecular Fragmentation Methods

(2015) Michael A. Collins et al.   CHEMICAL REVIEWS

Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams

(2014) So Hirata et al.   ACCOUNTS OF CHEMICAL RESEARCH

Fragment Quantum Mechanical Calculation of Proteins and Its Applications

(2014) Xiao He et al.   ACCOUNTS OF CHEMICAL RESEARCH

Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges

(2014) Michael A. Collins   JOURNAL OF CHEMICAL PHYSICS

Simulations of Raman Spectra Using the Fragment Molecular Orbital Method

(2014) Hiroya Nakata et al.   Journal of Chemical Theory and Computation

Infrared Probes for Studying the Structure and Dynamics of Biomolecules

(2013) Heejae Kim et al.   CHEMICAL REVIEWS

An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins

(2013) Xiangyu Jia et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides

(2013) Miho Isegawa et al.   Journal of Chemical Theory and Computation

Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches

(2013) Ryan M. Richard et al.   Journal of Chemical Theory and Computation

Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy

(2013) Xianwei Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Single-conformation infrared spectra of model peptides in the amide I and amide II regions: Experiment-based determination of local mode frequencies and inter-mode coupling

(2012) Evan G. Buchanan et al.   JOURNAL OF CHEMICAL PHYSICS

Second-order many-body perturbation study of ice Ih

(2012) Xiao He et al.   JOURNAL OF CHEMICAL PHYSICS

A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory

(2012) Ryan M. Richard et al.   JOURNAL OF CHEMICAL PHYSICS

Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules

(2012) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Simulated IR, Isotropic and Anisotropic Raman, and Vibrational Circular Dichroism Amide I Band Profiles of Stacked β-Sheets

(2012) Reinhard Schweitzer-Stenner   JOURNAL OF PHYSICAL CHEMISTRY B

Systematic fragmentation of large molecules by annihilation

(2012) Michael A. Collins   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

(2011) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Combined Fragmentation Method: A Simple Method for Fragmentation of Large Molecules

(2011) Hai-Anh Le et al.   Journal of Chemical Theory and Computation

Development and Validation of Transferable Amide I Vibrational Frequency Maps for Peptides

(2011) L. Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Divide and Conquer Hartree−Fock Calculations on Proteins

(2010) Xiao He et al.   Journal of Chemical Theory and Computation

An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules

(2010) Shugui Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Elongation cutoff technique armed with quantum fast multipole method for linear scaling

(2009) Jacek Korchowiec et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies

(2009) Jonathan M. Mullin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Amide I Two-Dimensional Infrared Spectroscopy of Proteins

(2008) Ziad Ganim et al.   ACCOUNTS OF CHEMICAL RESEARCH

Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach

(2008) Weijie Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY A