| The GROMOS software for biomolecular simulation: GROMOS05 M Christen, PH Hünenberger, D Bakowies, R Baron, R Bürgi, DP Geerke, ... Journal of computational chemistry 26 (16), 1719-1751, 2005 | 827 | 2005 |
| Multiscale simulation of soft matter systems–from the atomistic to the coarse-grained level and back C Peter, K Kremer Soft Matter 5 (22), 4357-4366, 2009 | 516 | 2009 |
| Ion transport through membrane-spanning nanopores studied by molecular dynamics simulations and continuum electrostatics calculations C Peter, G Hummer Biophysical journal 89 (4), 2222-2234, 2005 | 237 | 2005 |
| Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites AJ Rzepiela, M Louhivuori, C Peter, SJ Marrink Physical Chemistry Chemical Physics 13 (22), 10437-10448, 2011 | 219 | 2011 |
| Multiscale simulation of soft matter systems C Peter, K Kremer Faraday discussions 144, 9-24, 2010 | 210 | 2010 |
| Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems P Gkeka, G Stoltz, A Barati Farimani, Z Belkacemi, M Ceriotti, JD Chodera, ... J. Chem. Theory Comput. 16 (8), 4757−4775, 2020 | 190 | 2020 |
| Estimating entropies from molecular dynamics simulations C Peter, C Oostenbrink, A van Dorp, WF van Gunsteren The Journal of chemical physics 120 (6), 2652-2661, 2004 | 180 | 2004 |
| The Key to Solving the Protein‐Folding Problem Lies in an Accurate Description of the Denatured State WF Van Gunsteren, R Bürgi, C Peter, X Daura Angewandte Chemie International Edition 40 (2), 351-355, 2001 | 167 | 2001 |
| Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal C Peter, L Delle Site, K Kremer Soft Matter 4 (4), 859-869, 2008 | 124 | 2008 |
| Computer simulations of soft matter: Linking the scales R Potestio, C Peter, K Kremer Entropy 16 (8), 4199-4245, 2014 | 119 | 2014 |
| Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation A Villa, C Peter, NFA van der Vegt Physical Chemistry Chemical Physics 11 (12), 2077-2086, 2009 | 108 | 2009 |
| Calculation of NMR-relaxation parameters for flexible molecules from molecular dynamics simulations C Peter, X Daura, WF Van Gunsteren Journal of biomolecular NMR 20 (4), 297-310, 2001 | 107 | 2001 |
| Influence of cut-off truncation and artificial periodicity of electrostatic interactions in molecular simulations of solvated ions: A continuum electrostatics study M Bergdorf, C Peter, PH Hünenberger The Journal of chemical physics 119 (17), 9129-9144, 2003 | 94 | 2003 |
| EncoderMap: Dimensionality Reduction and Generation of Molecule Conformations T Lemke, C Peter Journal of chemical theory and computation 15 (2), 1209-1215, 2019 | 89 | 2019 |
| Derivation of coarse grained models for multiscale simulation of liquid crystalline phase transitions B Mukherjee, L Delle Site, K Kremer, C Peter The Journal of Physical Chemistry B 116 (29), 8474-8484, 2012 | 86 | 2012 |
| Self-assembling dipeptides: including solvent degrees of freedom in a coarse-grained model A Villa, NFA van der Vegt, C Peter Physical Chemistry Chemical Physics 11 (12), 2068-2076, 2009 | 86 | 2009 |
| Transferability of nonbonded interaction potentials for coarse-grained simulations: Benzene in water A Villa, C Peter, NFA van der Vegt Journal of chemical theory and computation 6 (8), 2434-2444, 2010 | 84 | 2010 |
| Peptides of aminoxy acids: A molecular dynamics simulation study of conformational equilibria under various conditions C Peter, X Daura, WF van Gunsteren Journal of the American Chemical Society 122 (31), 7461-7466, 2000 | 77 | 2000 |
| Entropy calculation of HIV-1 Env gp120, its receptor CD4, and their complex: an analysis of configurational entropy changes upon complexation STD Hsu, C Peter, WF van Gunsteren, AMJJ Bonvin Biophysical journal 88 (1), 15-24, 2005 | 74 | 2005 |
| Understanding the control of mineralization by polyelectrolyte additives: simulation of preferential binding to calcite surfaces JW Shen, C Li, NFA van der Vegt, C Peter The Journal of Physical Chemistry C 117 (13), 6904-6913, 2013 | 70 | 2013 |
Nico van der VegtProfessor of Physical Chemistry, Technical University of DarmstadtVerified email at cpc.tu-darmstadt.de
