A method for analyzing the vibrational energy flow in biomolecules in solution

A novel method for analyzing energy relaxation in condensed phases using nonequilibrium molecular dynamics simulations: Application to the energy relaxation of intermolecular motions in liquid water

(2011) Takuma Yagasaki et al.   JOURNAL OF CHEMICAL PHYSICS

Coherent vibrational energy transfer along a peptide helix

(2011) Maja Kobus et al.   JOURNAL OF CHEMICAL PHYSICS

Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide I mode of N-methylacetamide-D in liquid deuterated water

(2010) Adolfo Bastida et al.   JOURNAL OF CHEMICAL PHYSICS

Nonequilibrium molecular dynamics simulation of the energy transport through a peptide helix

(2010) Phuong H. Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulations and Instantaneous Normal-Mode Analysis of the Vibrational Relaxation of the C−H Stretching Modes ofN-methylacetamide-din Liquid Deuterated Water

(2010) Adolfo Bastida et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational Energy Transport through a Capping Layer of Appropriately Designed Peptide Helices over Gold Nanoparticles

(2010) Marco Schade et al.   NANO LETTERS

Quantum localization and protein-assisted vibrational energy flow in cofactors

(2010) David M Leitner   NEW JOURNAL OF PHYSICS

Vibrational dynamics of polyatomic molecules in solution: assignment, time evolution and mixing of instantaneous normal modes

(2010) Adrián Kalstein et al.   THEORETICAL CHEMISTRY ACCOUNTS

Quantum and classical vibrational relaxation dynamics ofN-methylacetamide on ab initio potential energy surfaces

(2009) Hiroshi Fujisaki et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Frequency-resolved communication maps for proteins and other nanoscale materials

(2009) David M. Leitner   JOURNAL OF CHEMICAL PHYSICS

Nonequilibrium molecular dynamics simulations of vibrational energy relaxation of HOD in D2O

(2009) Alexander Kandratsenka et al.   JOURNAL OF CHEMICAL PHYSICS

Localizing normal modes in large molecules

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

Vibrational energy transport in the presence of intrasite vibrational energy redistribution

(2009) Marco Schade et al.   JOURNAL OF CHEMICAL PHYSICS

Mode-Specific Vibrational Energy Relaxation of Amide I′ and II′ Modes inN-Methylacetamide/Water Clusters: Intra- and Intermolecular Energy Transfer Mechanisms

(2009) Yong Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulation of Heat Conduction through a Molecular Chain

(2009) Christian Schröder et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Energy Flow and Long-Range Correlations in Guanine-Binding Riboswitch: A Nonequilibrium Molecular Dynamics Study

(2009) Phuong H. Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Vibrational Energy Transport in Peptide Helices after Excitation of C−D Modes in Leu-d10

(2009) Marco Schade et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dynamical Transition in a Small Helical Peptide and Its Implication for Vibrational Energy Transport

(2009) Ellen H. G. Backus et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Energy Flow in Proteins

(2008) David M. Leitner   Annual Review of Physical Chemistry

Transient grating study on vibrational energy relaxation of bridged azulene–anthracene’s

(2008) H. Fujiwara et al.   CHEMICAL PHYSICS LETTERS

Dynamic treatment of vibrational energy relaxation in a heterogeneous and fluctuating environment

(2008) Hiroshi Fujisaki et al.   JOURNAL OF CHEMICAL PHYSICS

Spatially Resolved Vibrational Energy Transfer in Molecular Monolayers

(2008) Jeffrey A. Carter et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational Energy Dynamics of Glycine,N-Methylacetamide, and Benzoate Anion in Aqueous (D2O) Solution

(2008) Ying Fang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Energy Transport in Peptide Helices: A Comparison between High- and Low-Energy Excitations

(2008) Ellen H. G. Backus et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural Flexibility of a Helical Peptide Regulates Vibrational Energy Transport Properties

(2008) Ellen H. G. Backus et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A quantum model of restricted vibrational energy flow on the way to the transition state in unimolecular reactions

(2008) David M. Leitner et al.   MOLECULAR PHYSICS

Signaling pathways of PDZ2 domain: A molecular dynamics interaction correlation analysis

(2008) Yifei Kong et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Vibrational Relaxation of Normal and Deuterated Liquid Nitromethane†

(2007) Shinsuke Shigeto et al.   JOURNAL OF PHYSICAL CHEMISTRY B