Publications of Volkhard Helms

Herzog, E.; Frigato, T.; Helms, V.; Lancaster, C. R. D.: Energy Barriers of Proton Transfer Reactions Between Amino Acid Side Chain Analogs and Water from ab initio Calculations. Journal of Computational Chemistry 27 (13), pp. 1534 - 1547 (2006)

Olkhova, E.; Hutter, M. C.; Lill, M. A.; Helms, V.; Michel, H.: Dynamic Water Networks in Cytochrome c Oxidase from Paracoccus denitrificans Investigated by Molecular Dynamics Simulations. Biophysical Journal 86 (4), pp. 1873 - 1889 (2004)

Kamberaj, H.; Helms, V.: Monte Carlo simulation of biomolecular systems with BIOMCSIM. Computer Physics Communications 141 (3), pp. 375 - 402 (2001)

Lill, M. A.; Helms, V.: Reaction rates for proton transfer over small barriers and connection to transition state theory. The Journal of Chemical Physics 115 (17), pp. 7985 - 7992 (2001)

Lill, M. A.; Helms, V.: Molecular dynamics simulation of proton transport with quantum mechanically derived proton hopping rates (Q-HOP MD). The Journal of Chemical Physics 115 (17), pp. 7993 - 8005 (2001)

Yoo, H.-Y.; Boatz, J. A.; Helms, V.; McCammon, J. A.; Langhoff, P. W.: 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 105 (14), pp. 2850 - 2857 (2001)

Lill, M. A.; Helms, V.: Compact parameter set for fast estimation of proton transfer rates. The Journal of Chemical Physics 114 (3), pp. 1125 - 1132 (2001)

Bartoschek, S.; Buurman, G.; Thauer, R. K.; Geierstanger, B. H.; Weyrauch, J. P.; Griesinger, C.; Nilges, M.; Hutter, M. C.; Helms, V.: Re‐Face Stereospecificity of Methylenetetrahydromethanopterin and Methylenetetrahydrofolate Dehydrogenases is Predetermined by Intrinsic Properties of the Substrate. ChemBioChem: A European Journal of Chemical Biology 2, pp. 530 - 541 (2001)

Hutter, M. C.; Helms, V.: Phosphoryl transfer by a concerted reaction mechanism in UMP/CMP-kinase. Protein Science 9 (11), pp. 2225 - 2231 (2000)

Lill, M. A.; Hutter, M. C.; Helms, V.: Accounting for environmental effects in ab initio calculations of proton transfer barriers. The Journal of Physical Chemistry A 104 (35), pp. 8283 - 8289 (2000)

Das, B.; Helms, V.; Lounnas, V.; Wade, R. C.: 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 81 (3), pp. 121 - 131 (2000)

Helms, V.; Winstead, C.; Langhoff, P. W.: Low-lying electronic excitations of the green fluorescent protein chromophore. Journal of Molecular Structure: Theochem 506 (1-3), pp. 179 - 189 (2000)

Hutter, M. C.; Helms, V.: Influence of key residues on the reaction mechanism of the cAMP-dependent protein kinase. Protein Science 8 (12), pp. 2728 - 2733 (1999)

Baker, N. A.; Helms, V.; McCammon, J. A.: Dynamical properties of fasciculin‐2. Proteins: Structure, Function, and Bioinformatics 36 (4), pp. 447 - 453 (1999)

Straatsma, T.P.; Helms, V.: 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)