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G

Gerald Mathias

University of Munich

27H-index
77Paper Count
2.3KCitation Count
Published Papers 19
Publication Date
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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
errINTERFACE FOCUS
IF4
err2021-10-12
err11
errOAAI
errBhati, Agastya P.; Wan, Shunzhou; Alfe, Dario; Clyde, Austin R.; Bode, Mathis; Tan, Li; Titov, Mikhail; Merzky, Andre; Turilli, Matteo; Jha, Shantenu; Highfield, Roger R.; Rocchia, Walter; Scafuri, Nicola; Succi, Sauro; Kranzlmueller, Dieter; Mathias, Gerald; Wifling, David; Donon, Yann; Di Meglio, Alberto; Vallecorsa, Sofia; Ma, Heng; Trifan, Anda; Ramanathan, Arvind; Brettin, Tom; Partin, Alexander; Xia, Fangfang; Duan, Xiaotan; Stevens, Rick; Coveney, Peter V.
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Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2021-03-01
err11
PREAI
errKloeffel, Tobias; Mathias, Gerald; Meyer, Bernd
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errSave
Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2016-02-19
err3
PREAI
errSchwoerer, Magnus; Wichmann, Christoph; Gawehn, Erik; Mathias, Gerald
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Continuous Tempering Molecular Dynamics: A Deterministic Approach to Simulated Tempering
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2016-02-01
err8
PREAI
errLenner, Nicolas; Mathias, Gerald
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errSave
Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2015-11-13
err2
PREAI
errLorenzen, Konstantin; Mathias, Gerald; Tavan, Paul
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errSave
Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2015-03-12
err5
PREAI
errSchwoerer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul
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errSave
Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2014-03-10
err7
PREAI
errBauer, Sebastian; Mathias, Gerald; Tavan, Paul
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errSave
Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2014-03-10
err9
PREAI
errBauer, Sebastian; Tavan, Paul; Mathias, Gerald
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errSave
Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2013-06-25
err26
errOAAI
errSchwoerer, Magnus; Breitenfeld, Benedikt; Troester, Philipp; Bauer, Sebastian; Lorenzen, Konstantin; Tavan, Paul; Mathias, Gerald
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Mechanistic Insights into the Hydrolysis of a Nucleoside Triphosphate Model in Neutral and Acidic Solution
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2012-04-11
err35
PREAI
errGlaves, Rachel; Mathias, Gerald; Marx, Dominik
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Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2011-12-19
err37
PREAI
errMathias, Gerald; Ivanov, Sergei D.; Witt, Alexander; Baer, Marcel D.; Marx, Dominik
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Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2011-06-01
err59
PREAI
errMathias, Gerald; Baer, Marcel D.
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errSave
Theoretical Messenger Spectroscopy of Microsolvated Hydronium and Zundel Cations
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2010-08-23
err39
PREAI
errBaer, Marcel; Marx, Dominik; Mathias, Gerald
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Dissecting the THz spectrum of liquid water from first principles via correlations in time and space
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2010-06-21
err376
errOAAI
errHeyden, Matthias; Sun, Jian; Funkner, Stefan; Mathias, Gerald; Forbert, Harald; Havenith, Martina; Marx, Dominik
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Quantum-induced symmetry breaking explains infrared spectra of CH5+ isotopologues
errNATURE CHEMISTRY
IF20.2
err2010-02-28
err72
PREAI
errIvanov, Sergei D.; Asvany, Oskar; Witt, Alexander; Hugo, Edouard; Mathias, Gerald; Redlich, Britta; Marx, Dominik; Schlemmer, Stephan
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Simulated Solute Tempering
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2009-08-24
err16
PREAI
errDenschlag, Robert; Lingenheil, Martin; Tavan, Paul; Mathias, Gerald
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errSave
Structures and spectral signatures of protonated water networks in bacteriorhodopsin
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2007-04-24
err128
errOAAI
errMathias, Gerald; Marx, Dominik
errShare
errSave
Angular resolution and range of dipole-dipole correlations in water
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2004-03-01
err33
PREAI
errMathias, G; Tavan, P
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errSave
A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2003-06-22
err83
PREAI
errMathias, G; Egwolf, B; Nonella, M; Tavan, P
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Research Directions

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Co-authors
Cooperation Journals
S
S. Vallecorsa
H-index: 138 · Papers: 1.2K
S
Sauro Succi
H-index: 74 · Papers: 867
D
Dominik Marx
H-index: 73 · Papers: 402
P
Peter V. Coveney
H-index: 70 · Papers: 627
D
Dario Alfè
H-index: 64 · Papers: 341
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