Maria J. Ramos

Research interests

Publications

• The chemistry of snake venom and its medicinal potential

  Nature Reviews Chemistry · 2022 · https://doi.org/10.1038/s41570-022-00393-7

• Reaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations

  ACS Catalysis · 2021 · https://doi.org/10.1021/acscatal.1c03700

• The importance of intramolecular hydrogen bonds on the translocation of the small drug piracetam through a lipid bilayer

  RSC Advances · 2021 · https://doi.org/10.1039/d0ra09995c

• Evaluation of a flavonoids library for inhibition of pancreatic α-amylase towards a structure–activity relationship

  Journal of Enzyme Inhibition and Medicinal Chemistry · 2019 · https://doi.org/10.1080/14756366.2018.1558221

• α-Glucosidase inhibition by flavonoids: an in vitro and in silico structure–activity relationship study

  Journal of Enzyme Inhibition and Medicinal Chemistry · 2017 · https://doi.org/10.1080/14756366.2017.1368503

• Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2016 · https://doi.org/10.1002/wcms.1281

• Cholesterol Biosynthesis: A Mechanistic Overview

  Biochemistry · 2016 · https://doi.org/10.1021/acs.biochem.6b00342

• Receptor-based virtual screening protocol for drug discovery

  Archives of Biochemistry and Biophysics · 2015 · https://doi.org/10.1016/j.abb.2015.05.011

• AutoDock4Zn: An Improved AutoDock Force Field for Small-Molecule Docking to Zinc Metalloproteins

  Journal of Chemical Information and Modeling · 2014 · https://doi.org/10.1021/ci500209e

• Protein-Ligand Docking in the New Millennium – A Retrospective of 10 Years in the Field

  Current Medicinal Chemistry · 2013 · https://doi.org/10.2174/0929867311320180002

• Protein–protein docking dealing with the unknown

  Journal of Computational Chemistry · 2009 · https://doi.org/10.1002/jcc.21276

• Farnesyltransferase Inhibitors: A Detailed Chemical View on an Elusive Biological Problem

  Current Medicinal Chemistry · 2008 · https://doi.org/10.2174/092986708784638825

• The adaptive evolution of the mammalian mitochondrial genome

  BMC Genomics · 2008 · https://doi.org/10.1186/1471-2164-9-119

• Computational Enzymatic Catalysis

  Accounts of Chemical Research · 2008 · https://doi.org/10.1021/ar7001045

• Understanding Ribonucleotide Reductase Inactivation by Gemcitabine

  Chemistry - A European Journal · 2007 · https://doi.org/10.1002/chem.200700260

• The Carboxylate Shift in Zinc Enzymes: A Computational Study

  Journal of the American Chemical Society · 2007 · https://doi.org/10.1021/ja067103n

• General Performance of Density Functionals

  The Journal of Physical Chemistry A · 2007 · https://doi.org/10.1021/jp0734474

• Hot spots—A review of the protein–protein interface determinant amino‐acid residues

  Proteins Structure Function and Bioinformatics · 2007 · https://doi.org/10.1002/prot.21396

• Protein–ligand docking: Current status and future challenges

  Proteins Structure Function and Bioinformatics · 2006 · https://doi.org/10.1002/prot.21082

• Computational alanine scanning mutagenesis—An improved methodological approach

  Journal of Computational Chemistry · 2006 · https://doi.org/10.1002/jcc.20566

• Similarities and differences in the thioredoxin superfamily

  Progress in Biophysics and Molecular Biology · 2005 · https://doi.org/10.1016/j.pbiomolbio.2005.06.012

• NF-κB in Human Disease: Current Inhibitors and Prospects for De Novo Structure Based Design of Inhibitors

  Current Medicinal Chemistry · 2005 · https://doi.org/10.2174/0929867053363180

• Theoretical Insights into the Mechanism for Thiol/Disulfide Exchange

  Chemistry - A European Journal · 2003 · https://doi.org/10.1002/chem.200305343

Current projects

No projects listed.