Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

Computational Two-Dimensional Infrared Spectroscopy without Maps: N-Methylacetamide in Water

(2014) Pierre-André Cazade et al.   JOURNAL OF PHYSICAL CHEMISTRY B

General Strategy for the Bioorthogonal Incorporation of Strongly Absorbing, Solvation-Sensitive Infrared Probes into Proteins

(2014) Ivan Peran et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural Dynamics of Hydrated Phospholipid Surfaces Probed by Ultrafast 2D Spectroscopy of Phosphate Vibrations

(2014) Rene Costard et al.   Journal of Physical Chemistry Letters

Vibrational dynamics and solvatochromism of the label SCN in various solvents and hemoglobin by time dependent IR and 2D-IR spectroscopy

(2014) Luuk J. G. W. van Wilderen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Deriving Static Atomic Multipoles from the Electrostatic Potential

(2013) Christian Kramer et al.   Journal of Chemical Information and Modeling

2D IR spectra of cyanide in water investigated by molecular dynamics simulations

(2013) Myung Won Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Parametrization of the SCC-DFTB Method for Halogens

(2013) Tomáš Kubař et al.   Journal of Chemical Theory and Computation

Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations

(2013) Tristan Bereau et al.   Journal of Chemical Theory and Computation

Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations

(2013) Tristan Bereau et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence

(2012) Christian Kramer et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ligand Binding Studied by 2D IR Spectroscopy Using the Azidohomoalanine Label

(2012) Robbert Bloem et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Site-Specific Coupling of Hydration Water and Protein Flexibility Studied in Solution with Ultrafast 2D-IR Spectroscopy

(2012) John T. King et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two-Dimensional Infrared Spectroscopy of Supercooled Water

(2010) Fivos Perakis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Compact implementation of Fourier transform two-dimensional IR spectroscopy without phase ambiguity

(2010) Jan Helbing et al.   JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS

Enhancing signal detection and completely eliminating scattering using quasi-phase-cycling in 2D IR experiments

(2010) Robbert Bloem et al.   OPTICS EXPRESS

Characterizing the dynamics of functionally relevant complexes of formate dehydrogenase

(2010) J. N. Bandaria et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Probing the effect of the solution environment on the vibrational dynamics of an enzyme model system with ultrafast 2D-IRspectroscopy

(2009) G. M. Bonner et al.   FARADAY DISCUSSIONS

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nitrile and thiocyanate IR probes: Quantum chemistry calculation studies and multivariate least-square fitting analysis

(2008) Jun-Ho Choi et al.   JOURNAL OF CHEMICAL PHYSICS

β-Azidoalanine as an IR Probe: Application to Amyloid Aβ(16-22) Aggregation

(2008) Kwang-Im Oh et al.   JOURNAL OF PHYSICAL CHEMISTRY B