Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach

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

(2016) Jinfeng Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level

(2015) Nityananda Sahu et al.   JOURNAL OF CHEMICAL PHYSICS

A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level

(2015) Jörg Kussmann et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach

(2015) K. V. Jovan Jose et al.   Journal of Chemical Theory and Computation

Structures, energetics and vibrational spectra of (H2O)32clusters: a journey from model potentials to correlated theory

(2015) Nityananda Sahu et al.   MOLECULAR PHYSICS

Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules

(2015) K.V. Jovan Jose et al.   MOLECULAR PHYSICS

Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters

(2014) Nityananda Sahu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Quantum Chemical Investigations on Molecular Clusters

(2014) Shridhar R. Gadre et al.   CHEMICAL REVIEWS

Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations

(2014) Nityananda Sahu et al.   JOURNAL OF CHEMICAL PHYSICS

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

Appraisal of molecular tailoring approach for large clusters

(2013) Nityananda Sahu et al.   JOURNAL OF CHEMICAL PHYSICS

N-body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters

(2013) J. Coleman Howard et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic second derivatives of the energy in the fragment molecular orbital method

(2013) Hiroya Nakata et al.   JOURNAL OF CHEMICAL PHYSICS

Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring

(2012) Jonathan P. Furtado et al.   Journal of Physical Chemistry Letters

Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm

(2012) Sachin D. Yeole et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Acetylene aggregates via cluster-building algorithm and molecular tailoring approach

(2012) Anuja P. Rahalkar et al.   THEORETICAL CHEMISTRY ACCOUNTS

Cold-Ion Spectroscopy Reveals the Intrinsic Structure of a Decapeptide

(2011) Natalia S. Nagornova et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

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

Theoretical Study of the Raman Optical Activity Spectra of 310-Helical Polypeptides

(2011) Christoph R. Jacob   CHEMPHYSCHEM

Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides

(2011) Noah S. Bieler et al.   Journal of Chemical Theory and Computation

Structures and IR Spectra of the Gramicidin S Peptide: Pushing the Quest for Low-Energy Conformations

(2011) Kaustubh Joshi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initio investigation of benzene clusters: Molecular tailoring approach

(2010) A. Subha Mahadevi et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method

(2010) Anuja P. Rahalkar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Highly Resolved Spectra of Gas-Phase Gramicidin S: A Benchmark for Peptide Structure Calculations

(2010) Natalia S. Nagornova et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Amide-I and -II Vibrations of the Cyclic β-Sheet Model Peptide Gramicidin S in the Gas Phase

(2010) Peter Kupser et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Localizing normal modes in large molecules

(2009) Christoph R. Jacob et al.   JOURNAL OF CHEMICAL PHYSICS

Energy Landscape of the Trpzip2 Peptide

(2009) Hugh Nymeyer   JOURNAL OF PHYSICAL CHEMISTRY B

Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations

(2009) Christoph R. Jacob et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Enabling ab initio Hessian and frequency calculations of large molecules

(2008) Anuja P. Rahalkar et al.   JOURNAL OF CHEMICAL PHYSICS

MeTA studio: A cross platform, programmable IDE for computational chemist

(2008) V. Ganesh   JOURNAL OF COMPUTATIONAL CHEMISTRY

Application of the PM6 method to modeling proteins

(2008) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

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

Quantitative quantum chemistry

(2008) Trygve Helgaker et al.   MOLECULAR PHYSICS