Biblio
Bioactive Conformational Ensemble Server And Database. A Public Framework To Speed Up In Silico Drug Discovery,
, Journal of Chemical Theory and Computation, 08/2020, (2020)
Characterization of p38α autophosphorylation inhibitors that target the non-canonical activation pathway,
, Nature Communications, 06/2023, Volume 14, Issue 1, p.3318, (2023)
DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs,
, Journal of Chemical Theory and Computation, 08/2020, (2020)
Dissection of the recognition properties of p38 MAP kinase. Determination of the binding mode of a new pyridinyl-heterocycle inhibitor family.,
, J Med Chem, 2007 Jan 25, Volume 50, p.283-93, (2007)
DNA-triplex stabilizing properties of 8-aminoguanine,
, Nucleic Acids Research, Volume 28, p.4531-4539, (2000)
Exploring The Conformational Landscape Of Bioactive Small Molecules,
, Journal of Chemical Theory and Computation, 08/2020, (2020)
A fast method for the determination of fractional contributions to solvation in proteins.,
, Protein Sci, 2006 Nov, Volume 15, p.2525-33, (2006)
High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations,
, Journal of Chemical Information and Modeling, 12/2022, Volume In press, (2022)
Misincorporation of 2'-deoxyoxanosine into DNA: a molecular basis for NO-induced mutagenesis derived from theoretical calculations,
, Nucleic Acids Research, Volume 28, p.4873-4883, (2000)
Surviving the deluge of biosimulation data,
, Wiley Interdisciplinary Reviews: WIREs Comput Mol Sci, 11/2019, Volume n/a, Issue n/a, p.e1449, (2019)
Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site?,
, J Med Chem, 2003 Apr 10, Volume 46, p.1372-82, (2003)