Publications of Volkhard Helms
All genres
Journal Article (14)
2006
Journal Article
27 (13), pp. 1534 - 1547 (2006)
Energy Barriers of Proton Transfer Reactions Between Amino Acid Side Chain Analogs and Water from ab initio Calculations. Journal of Computational Chemistry 2004
Journal Article
86 (4), pp. 1873 - 1889 (2004)
Dynamic Water Networks in Cytochrome c Oxidase from Paracoccus denitrificans Investigated by Molecular Dynamics Simulations. Biophysical Journal 2001
Journal Article
141 (3), pp. 375 - 402 (2001)
Monte Carlo simulation of biomolecular systems with BIOMCSIM. Computer Physics Communications
Journal Article
115 (17), pp. 7985 - 7992 (2001)
Reaction rates for proton transfer over small barriers and connection to transition state theory. The Journal of Chemical Physics
Journal Article
115 (17), pp. 7993 - 8005 (2001)
Molecular dynamics simulation of proton transport with quantum mechanically derived proton hopping rates (Q-HOP MD). The Journal of Chemical Physics
Journal Article
105 (14), pp. 2850 - 2857 (2001)
Chromophore Protonation States and the Proton Shuttle Mechanism in Green Fluorescent Protein: Inferences Drawn from ab Initio Theoretical Studies of Chemical Structures and Vibrational Spectra. The Journal of Physical Chemistry B
Journal Article
114 (3), pp. 1125 - 1132 (2001)
Compact parameter set for fast estimation of proton transfer rates. The Journal of Chemical Physics
Journal Article
2, pp. 530 - 541 (2001)
Re‐Face Stereospecificity of Methylenetetrahydromethanopterin and Methylenetetrahydrofolate Dehydrogenases is Predetermined by Intrinsic Properties of the Substrate. ChemBioChem: A European Journal of Chemical Biology 2000
Journal Article
9 (11), pp. 2225 - 2231 (2000)
Phosphoryl transfer by a concerted reaction mechanism in UMP/CMP-kinase. Protein Science
Journal Article
104 (35), pp. 8283 - 8289 (2000)
Accounting for environmental effects in ab initio calculations of proton transfer barriers. The Journal of Physical Chemistry A
Journal Article
81 (3), pp. 121 - 131 (2000)
Multicopy molecular dynamics simulations suggest how to reconcile crystallographic and product formation data for camphor enantiomers bound to cytochrome P-450cam. Journal of Inorganic Biochemistry
Journal Article
506 (1-3), pp. 179 - 189 (2000)
Low-lying electronic excitations of the green fluorescent protein chromophore. Journal of Molecular Structure: Theochem 1999
Journal Article
8 (12), pp. 2728 - 2733 (1999)
Influence of key residues on the reaction mechanism of the cAMP-dependent protein kinase. Protein Science
Journal Article
36 (4), pp. 447 - 453 (1999)
Dynamical properties of fasciculin‐2. Proteins: Structure, Function, and Bioinformatics Book Chapter (1)
2000
Book Chapter
The Molecular Dynamics Module of NWChem - Design and Application in Protein Simulations. In: Molecular Dynamics on Parallel Computers, pp. 70 - 82 (Ed. Esser, R.). World Scientific, Singapore (2000)