Publications by authors named "Gerald Mathias"

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Efficient and Reliable Data Management for Biomedical Applications.
Ivan Pribec, Stephan Hachinger, Mohamad Hayek, Gavin J Pringle, Helmut Brüchle, Gerald Mathias

Methods Mol Biol· September 2023

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Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers.
Agastya P Bhati, Shunzhou Wan, Dario Alfè, Austin R Clyde, Mathis Bode, Gerald Mathias

Interface Focus· December 2021

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Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics Simulations.
Magnus Schwörer, Christoph Wichmann, Erik Gawehn, Gerald Mathias

J Chem Theory Comput· March 2016

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Continuous Tempering Molecular Dynamics: A Deterministic Approach to Simulated Tempering.
Nicolas Lenner, Gerald Mathias

J Chem Theory Comput· February 2016

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Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions.
Konstantin Lorenzen, Gerald Mathias, Paul Tavan

J Chem Phys· November 2015

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Parameterization of the Hamiltonian Dielectric Solvent (HADES) Reaction-Field Method for the Solvation Free Energies of Amino Acid Side-Chain Analogs.
Martin Zachmann, Gerald Mathias, Iris Antes

Chemphyschem· June 2015

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Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations.
Magnus Schwörer, Konstantin Lorenzen, Gerald Mathias, Paul Tavan

J Chem Phys· March 2015

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Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description.
Sebastian Bauer, Gerald Mathias, Paul Tavan

J Chem Phys· March 2014

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Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamics.
Sebastian Bauer, Paul Tavan, Gerald Mathias

J Chem Phys· March 2014

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Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations.
Magnus Schwörer, Benedikt Breitenfeld, Philipp Tröster, Sebastian Bauer, Konstantin Lorenzen, Gerald Mathias

J Chem Phys· June 2013

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Understanding the Origins of Dipolar Couplings and Correlated Motion in the Vibrational Spectrum of Water.
Matthias Heyden, Jian Sun, Harald Forbert, Gerald Mathias, Martina Havenith

J Phys Chem Lett· August 2012

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Mechanistic insights into the hydrolysis of a nucleoside triphosphate model in neutral and acidic solution.
Rachel Glaves, Gerald Mathias, Dominik Marx

J Am Chem Soc· April 2012

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Vibrational spectra of phosphate ions in aqueous solution probed by first-principles molecular dynamics.
Joost VandeVondele, Philipp Tröster, Paul Tavan, Gerald Mathias

J Phys Chem A· March 2012

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Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries.
Gerald Mathias, Sergei D Ivanov, Alexander Witt, Marcel D Baer, Dominik Marx

J Chem Theory Comput· January 2012

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Density functional theory combined with molecular mechanics: the infrared spectra of flavin in solution.
Benjamin Rieff, Gerald Mathias, Sebastian Bauer, Paul Tavan

Photochem Photobiol· September 2011

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DFT/MM description of flavin IR spectra in BLUF domains.
Benjamin Rieff, Sebastian Bauer, Gerald Mathias, Paul Tavan

J Phys Chem B· September 2011

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Assigning predissociation infrared spectra of microsolvated hydronium cations H3O(+)⋅(H2)n (n=0, 1, 2, 3) by ab initio molecular dynamics.
Marcel Baer, Dominik Marx, Gerald Mathias

Chemphyschem· July 2011

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Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations.
Gerald Mathias, Marcel D Baer

J Chem Theory Comput· July 2011

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IR spectra of flavins in solution: DFT/MM description of redox effects.
Benjamin Rieff, Sebastian Bauer, Gerald Mathias, Paul Tavan

J Phys Chem B· March 2011

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Theoretical messenger spectroscopy of microsolvated hydronium and Zundel cations.
Marcel Baer, Dominik Marx, Gerald Mathias

Angew Chem Int Ed Engl· September 2010

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Dissecting the THz spectrum of liquid water from first principles via correlations in time and space.
Matthias Heyden, Jian Sun, Stefan Funkner, Gerald Mathias, Harald Forbert

Proc Natl Acad Sci U S A· July 2010

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Quantum-induced symmetry breaking explains infrared spectra of CH(5)(+) isotopologues.
Sergei D Ivanov, Oskar Asvany, Alexander Witt, Edouard Hugo, Gerald Mathias

Nat Chem· April 2010

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Simulated Solute Tempering.
Robert Denschlag, Martin Lingenheil, Paul Tavan, Gerald Mathias

J Chem Theory Comput· October 2009

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Spectral signatures of the pentagonal water cluster in bacteriorhodopsin.
Marcel Baer, Gerald Mathias, I-Feng W Kuo, Douglas J Tobias, Christopher J Mundy

Chemphyschem· December 2008

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Potential proton-release channels in bacteriorhodopsin.
Alain Chaumont, Marcel Baer, Gerald Mathias, Dominik Marx

Chemphyschem· December 2008

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