| Basic ingredients of free energy calculations: a review CD Christ, AE Mark, WF Van Gunsteren Journal of computational chemistry 31 (8), 1569-1582, 2010 | 462 | 2010 |
| Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation N Schmid, CD Christ, M Christen, AP Eichenberger, WF van Gunsteren Computer Physics Communications 183 (4), 890-903, 2012 | 321 | 2012 |
| Enveloping distribution sampling: A method to calculate free energy differences from a single simulation CD Christ, WF van Gunsteren The Journal of chemical physics 126 (18), 2007 | 148 | 2007 |
| Effective-mode representation of non-Markovian dynamics: A hierarchical approximation of the spectral density. I. Application to single surface dynamics KH Hughes, CD Christ, I Burghardt The Journal of chemical physics 131 (2), 2009 | 144 | 2009 |
| Accuracy assessment and automation of free energy calculations for drug design CD Christ, T Fox Journal of chemical information and modeling 54 (1), 108-120, 2014 | 133 | 2014 |
| Effective-mode representation of non-Markovian dynamics: A hierarchical approximation of the spectral density. II. Application to environment-induced nonadiabatic dynamics KH Hughes, CD Christ, I Burghardt The Journal of chemical physics 131 (12), 2009 | 116 | 2009 |
| Multiple free energies from a single simulation: Extending enveloping distribution sampling to nonoverlapping phase-space distributions CD Christ, WF van Gunsteren The Journal of chemical physics 128 (17), 2008 | 100 | 2008 |
| Mining electronic laboratory notebooks: analysis, retrosynthesis, and reaction based enumeration CD Christ, M Zentgraf, JM Kriegl Journal of chemical information and modeling 52 (7), 1745-1756, 2012 | 97 | 2012 |
| Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software S Riniker, CD Christ, HS Hansen, PH Hünenberger, C Oostenbrink, ... The Journal of Physical Chemistry B 115 (46), 13570-13577, 2011 | 92 | 2011 |
| Discovery and characterization of a highly potent and selective aminopyrazoline-based in vivo probe (BAY-598) for the protein lysine methyltransferase SMYD2 E Eggert, RC Hillig, S Koehr, D Stöckigt, J Weiske, N Barak, J Mowat, ... Journal of medicinal chemistry 59 (10), 4578-4600, 2016 | 73 | 2016 |
| Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors S Riniker, CD Christ, N Hansen, AE Mark, PC Nair, WF van Gunsteren The Journal of chemical physics 135 (2), 2011 | 59 | 2011 |
| Simple, efficient, and reliable computation of multiple free energy differences from a single simulation: a reference Hamiltonian parameter update scheme for enveloping … CD Christ, WF van Gunsteren Journal of chemical theory and computation 5 (2), 276-286, 2009 | 58 | 2009 |
| Collaborating to improve the use of free-energy and other quantitative methods in drug discovery B Sherborne, V Shanmugasundaram, AC Cheng, CD Christ, ... Journal of computer-aided molecular design 30, 1139-1141, 2016 | 57 | 2016 |
| Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies SJ Fox, C Pittock, CS Tautermann, T Fox, C Christ, NOJ Malcolm, ... The Journal of Physical Chemistry B 117 (32), 9478-9485, 2013 | 55 | 2013 |
| Benzoisoquinolinediones as potent and selective inhibitors of BRPF2 and TAF1/TAF1L bromodomains L Bouché, CD Christ, S Siegel, AE Fernández-Montalván, SJ Holton, ... Journal of Medicinal Chemistry 60 (9), 4002-4022, 2017 | 53 | 2017 |
| Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation CD Christ, WF Van Gunsteren Journal of computational chemistry 30 (11), 1664-1679, 2009 | 41 | 2009 |
| Computational macrocyclization: from de novo macrocycle generation to binding affinity estimation V Wagner, L Jantz, H Briem, K Sommer, M Rarey, CD Christ ChemMedChem 12 (22), 1866-1872, 2017 | 28 | 2017 |
| Discovery of a hidden transient state in all bromodomain families L Raich, K Meier, J Günther, CD Christ, F Noé, S Olsson Proceedings of the National Academy of Sciences 118 (4), e2017427118, 2021 | 26 | 2021 |
| Prioritizing Small Sets of Molecules for Synthesis through in‐silico Tools: A Comparison of Common Ranking Methods M Breznik, Y Ge, JP Bluck, H Briem, DF Hahn, CD Christ, J Mortier, ... ChemMedChem 18 (1), e202200425, 2023 | 23 | 2023 |
| Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C J Mortier, A Friberg, V Badock, D Moosmayer, J Schroeder, P Steigemann, ... ChemMedChem 15 (10), 827-832, 2020 | 23 | 2020 |
