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Biophysical Chemistry, ISSN 0301-4622, 08/2014, Volume 192, pp. 33 - 40
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2017, Volume 121, Issue 24, pp. 4595 - 4605
One of the most widely studied model systems for excited-state proton transfer (ESPT) is the 2-(2′-hydroxyphenyl)­benzothiazole (HBT) molecule. This compound... 
GRAPHICAL PROCESSING UNITS | MOLECULAR-DYNAMICS | QUANTUM-CHEMISTRY | ENERGY SURFACES | ELECTRON-TRANSFER | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INTRAMOLECULAR PROTON | CONICAL INTERSECTIONS | SPACE CONFIGURATION-INTERACTION | SKELETAL DEFORMATIONS | Protons | Molecular dynamics | Usage | Research
Journal Article
ChemPhysChem, ISSN 1439-4235, 12/2017, Volume 18, Issue 23, pp. 3485 - 3497
The use of a Nafion/phosphotungstic acid composite membrane and the impact of varying concentration of heteropoly acid (HPA) on the well‐known effective... 
membranes | fuel cells | proton transport | molecular dynamics | Nafion/phosphotunstic acid
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 11/2014, Volume 118, Issue 47, pp. 13498 - 13504
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2020, Volume 41, Issue 6, pp. 513 - 519
ClC‐ec1 is a Cl−/H+ antiporter that exchanges Cl− and H+ ions across the membrane. Experiments have demonstrated that several mutations, including I109F,... 
local protein dynamics | antiporter | proton transport | molecular dynamics | free energy sampling | PATHWAYS | MECHANISM | CHEMISTRY, MULTIDISCIPLINARY | SUBSTRATE-BINDING | CHLORIDE CHANNEL | MOLECULAR-BASIS | SELECTIVITY | REVEALS
Journal Article
Journal Article
Journal Article
Current Opinion in Chemical Biology, ISSN 1367-5931, 08/2014, Volume 21, pp. 11 - 18
•Kinetic studies on isotopically substituted enzymes are a useful tool to evaluate the impact of protein motions in the chemical step.•Recent experimental and... 
PROTEIN DYNAMICS | CATALYSIS | ELECTRON-TRANSFER | BIOPHYSICS | CHEMICAL STEP | BIOCHEMISTRY & MOLECULAR BIOLOGY | PURIFICATION | MECHANISMS | KNOCKOUT | COLI DIHYDROFOLATE-REDUCTASE | PROTON-TRANSFER | MOTIONS | Enzymes - chemistry | Computational Biology - methods | Biocatalysis | Molecular Weight | Humans | Kinetics | Enzymes - metabolism | Enzyme kinetics | Enzymes
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2019, Volume 151, Issue 24, p. 244107
A means of unifying some semiclassical models of computational chemistry is presented; these include quantized Hamiltonian dynamics, quantal cumulant dynamics,... 
MOLECULAR-DYNAMICS | STATES | PHASE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSION | SIMULATIONS | PROTON-TRANSFER | Operators (mathematics) | Organic chemistry | Computational chemistry | Initial conditions | Dynamics | Methods
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2017, Volume 121, Issue 34, pp. 6377 - 6387
Journal Article
Chemical Reviews, ISSN 0009-2665, 08/2018, Volume 118, Issue 15, pp. 7026 - 7068
Journal Article
Journal Article
Journal Article