Clara D. Christ

发表

Basic ingredients of free energy calculations: A review

Wilfred F. van Gunsteren, Alan E. Mark, Clara D. Christ, 2009, J. Comput. Chem..

Accuracy Assessment and Automation of Free Energy Calculations for Drug Design

Thomas Fox, Clara D. Christ, T. Fox, 2014, J. Chem. Inf. Model..

Front Cover: Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C (ChemMedChem 10/2020)

Hans Briem, Benjamin Bader, Clara D. Christ, 2020 .

Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration

Clara D. Christ, Jan M. Kriegl, Matthias Zentgraf, 2012, J. Chem. Inf. Model..

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery

Herman van Vlijmen, Richard Lewis, Deborah A. Loughney, 2016, Journal of Computer-Aided Molecular Design.

Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation

Wilfred F. van Gunsteren, Clara D. Christ, W. F. Gunsteren, 2009, J. Comput. Chem..

Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation

Markus Christen, Wilfred F. van Gunsteren, Clara D. Christ, 2012, Comput. Phys. Commun..

Enveloping distribution sampling: a method to calculate free energy differences from a single simulation.

Wilfred F van Gunsteren, Clara D. Christ, Clara D Christ, 2007, The Journal of chemical physics.

Binding affinity prediction from molecular simulations: A new standard method in structure-based drug design?

Clara D. Christ, 2016 .

Multiple free energies from a single simulation: extending enveloping distribution sampling to nonoverlapping phase-space distributions.

Wilfred F van Gunsteren, Clara D. Christ, Clara D Christ, 2008, The Journal of chemical physics.

Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation

Matthias Rarey, Kai Sommer, Hans Briem, 2017, ChemMedChem.

Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening

Clara D. Christ, C. Arrowsmith, A. Haegebarth, 2021, SLAS discovery : advancing life sciences R & D.

Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains

Clara D. Christ, O. Fedorov, S. Müller, 2017, Journal of medicinal chemistry.

Free energy calculations using flexible-constrained, hard-constrained and non-constrained molecular dynamics simulations.

Clara D. Christ, W. V. van Gunsteren, M. Christen, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

Discovery of a hidden transient state in all bromodomain families

Clara D. Christ, F. Noé, S. Olsson, 2020, Proceedings of the National Academy of Sciences.

The potent AMPK inhibitor BAY-3827 shows strong efficacy in androgen-dependent prostate cancer models

Clara D. Christ, E. Nevedomskaya, H. Briem, 2021, Cellular Oncology.

The potent AMPK inhibitor BAY-3827 shows strong efficacy in androgen-dependent prostate cancer models

Clara D. Christ, E. Nevedomskaya, H. Briem, 2021, Cellular Oncology.

Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C

Clara D. Christ, P. Steigemann, H. Briem, 2020, ChemMedChem.

Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.

Clara D. Christ, B. Nicke, P. Lienau, 2021, Journal of medicinal chemistry.

Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (BAY-598) for the Protein Lysine Methyltransferase SMYD2

Clara D. Christ, C. Arrowsmith, H. Weinmann, 2016, Journal of medicinal chemistry.

Prioritizing Small Sets of Molecules for Synthesis through in‐silico Tools: A Comparison of Common Ranking Methods

Clara D. Christ, David F. Hahn, D. Mobley, 2022, ChemMedChem.

Effective-mode representation of non-Markovian dynamics: a hierarchical approximation of the spectral density. II. Application to environment-induced nonadiabatic dynamics.

Irene Burghardt, Clara D. Christ, Clara D Christ, 2009, The Journal of chemical physics.

Simple, Efficient, and Reliable Computation of Multiple Free Energy Differences from a Single Simulation: A Reference Hamiltonian Parameter Update Scheme for Enveloping Distribution Sampling (EDS).

Wilfred F van Gunsteren, Clara D. Christ, Clara D Christ, 2009, Journal of chemical theory and computation.

Effective-mode representation of non-Markovian dynamics: a hierarchical approximation of the spectral density. I. Application to single surface dynamics.

Irene Burghardt, Clara D. Christ, Clara D Christ, 2009, The Journal of chemical physics.

Abstract 1646: Discovery and characterization of BAY-6035, a novel benzodiazepine-based SMYD3 inhibitor

Clara D. Christ, C. Arrowsmith, A. Haegebarth, 2018, Cancer Chemistry.

Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors.

Wilfred F van Gunsteren, Sereina Riniker, Alan E Mark, 2011, The Journal of chemical physics.

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Jonathan W Essex, Chris-Kriton Skylaris, Christofer S Tautermann, 2013, The journal of physical chemistry. B.

Erratum: “Multiple free energies from a single simulation: Extending enveloping distribution sampling to nonoverlapping phase-space distributions” [J. Chem. Phys. 128, 174112 (2008)]

Clara D. Christ, W. F. Gunsteren, 2011 .

Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software.

Wilfred F van Gunsteren, Chris Oostenbrink, Sereina Riniker, 2011, The journal of physical chemistry. B.

Effective-mode representation of non-Markovian dynamics: a hierarchical approximation of the spectral density. II. Application to environment-induced nonadiabatic dynamics.

Clara D. Christ, I. Burghardt, K. Hughes, 2009, The Journal of chemical physics.