C
Christian Bartels
Researcher at Novartis
Publications - 31
Citations - 10087
Christian Bartels is an academic researcher from Novartis. The author has contributed to research in topics: Umbrella sampling & Molecular dynamics. The author has an hindex of 17, co-authored 28 publications receiving 8917 citations. Previous affiliations of Christian Bartels include National Institutes of Health & Harvard University.
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Journal ArticleDOI
CHARMM: the biomolecular simulation program.
Bernard R. Brooks,Charles L. Brooks,Alexander D. MacKerell,Lennart Nilsson,Robert J. Petrella,Benoît Roux,Youngdo Won,Georgios Archontis,Christian Bartels,Stefan Boresch,Amedeo Caflisch,Leo S. D. Caves,Qiang Cui,Aaron R. Dinner,Michael Feig,Stefan Fischer,Jiali Gao,Milan Hodošček,Wonpil Im,K. Kuczera,Themis Lazaridis,Jianpeng Ma,V. Ovchinnikov,Emanuele Paci,Richard W. Pastor,Carol Beth Post,Jingzhi Pu,M. Schaefer,Bruce Tidor,Richard M. Venable,H. L. Woodcock,Xiongwu Wu,Wei Yang,Darrin M. York,Martin Karplus,Martin Karplus +35 more
TL;DR: An overview of the CHARMM program as it exists today is provided with an emphasis on developments since the publication of the original CHARMM article in 1983.
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The program XEASY for computer-supported NMR spectral analysis of biological macromolecules.
TL;DR: XEASY was developed for work with 2D, 3D and 4D NMR data sets to provide maximal computer support for the analysis of spectra, while providing the user with complete control over the final resonance assignments.
Journal ArticleDOI
Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations
Christian Bartels,Martin Karplus +1 more
TL;DR: In this paper, a new adaptive umbrella sampling technique for molecular dynamics simulations is described, which is achieved by using the weighted histogram analysis method to combine the results from different simulations, by a suitable extrapolation scheme to define the umbrella potential for regions that have not been sampled, and by a criterion to identify simulations during which the system was not in equilibrium.
Journal ArticleDOI
Solution conformations and thermodynamics of structured peptides: molecular dynamics simulation with an implicit solvation model
TL;DR: The free energy difference between "correctly" folded and misfolded secondary structures are of interest for understanding the alpha to beta transition that is thought to play a role in amyloid fibril formation.
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Garant : a general algorithm for resonance assignment of multidimensional nuclear magnetic resonance spectra
TL;DR: GARANT as discussed by the authors is a program for automatic resonance assignment of nuclear magnetic resonance (NMR) spectra of proteins, which is based on a scoring scheme able to distinguish between correct and incorrect resonance assignments.