High throughput virtual screening to discover inhibitors of the main protease of the coronavirus SARS-CoV-2
OO Olubiyi, M Olagunju, M Keutmann, J Loschwitz… - Molecules, 2020 - mdpi.com
We use state-of-the-art computer-aided drug design (CADD) techniques to identify
prospective inhibitors of the main protease enzyme, 3CLpro of the severe acute respiratory …
prospective inhibitors of the main protease enzyme, 3CLpro of the severe acute respiratory …
What to Make of Zero: Resolving the Statistical Noise from Conformational Reorganization in Alchemical Binding Free Energy Estimates with Metadynamics Sampling
We introduce the self-relative binding free energy (self-RBFE) approach to evaluate the
intrinsic statistical variance of dual-topology alchemical binding free energy estimators. The …
intrinsic statistical variance of dual-topology alchemical binding free energy estimators. The …
Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge
We apply the Alchemical Transfer Method (ATM) and a bespoke fixed partial charge force
field to the SAMPL9 bCD host–guest binding free energy prediction challenge that …
field to the SAMPL9 bCD host–guest binding free energy prediction challenge that …
[HTML][HTML] Dataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS
J Loschwitz, A Jäckering, M Keutmann, M Olagunju… - Data in brief, 2021 - Elsevier
We provide general AMBER force field (GAFF) parameters for 160 organic molecules
including drugs, natural products, and steroids, which can be employed without further …
including drugs, natural products, and steroids, which can be employed without further …
Biomimetic pH/lipase dual responsive vitamin-based solid lipid nanoparticles for on-demand delivery of vancomycin
In this study, ascorbyl tocopherol succinate (ATS) was designed, synthesized and
characterized via FT-IR, HR-MS, H 1 NMR and C 13 NMR, to simultaneously confer …
characterized via FT-IR, HR-MS, H 1 NMR and C 13 NMR, to simultaneously confer …
Distal mutations in the β-clamp of DNA polymerase III* disrupt DNA orientation and affect exonuclease activity
MB Berger, GA Cisneros - Journal of the American Chemical …, 2023 - ACS Publications
DNA polymerases are responsible for the replication and repair of DNA found in all DNA-
based organisms. DNA Polymerase III is the main replicative polymerase of E. coli and is …
based organisms. DNA Polymerase III is the main replicative polymerase of E. coli and is …
Computational Modeling of the Thermodynamics of the Mesophilic and Thermophilic Mutants of Trp-Cage Miniprotein
We characterize the folding–unfolding thermodynamics of two mutants of the miniprotein Trp-
cage by combining extended molecular dynamics simulations and an advanced statistical …
cage by combining extended molecular dynamics simulations and an advanced statistical …
Novel inhibitors of the main protease of SARS-CoV-2 identified via a molecular dynamics simulation-guided in Vitro assay
J Loschwitz, A Jäckering, M Keutmann, M Olagunju… - 2020 - chemrxiv.org
For the COVID-19 pandemic caused by SARS-CoV-2, there are currently no effective drugs
or vaccines to treat this coronavirus infection. In this study, we focus on the main protease …
or vaccines to treat this coronavirus infection. In this study, we focus on the main protease …
[ЦИТИРОВАНИЕ][C] Supporting Materials High throughput virtual screening to discover inhibitors of the main protease of the coronavirus SARS-CoV-2
OO Olubiyi, M Olagunju, M Keutmann, J Loschwitz…