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Publications by Francesca Moraca
Specific Non-Covalent Interactions Determine Optimal Structure of a Buried Ligand Moiety: QM/MM and Pure QM Modeling of Complexes of the Small-Molecule CD4 Mimetics and HIV1 Gp120
ChemMedChem
Organic Chemistry
Molecular Medicine
Pharmacology
Biochemistry
Toxicology
Drug Discovery
Pharmaceutics
Related publications
A QM/MM and QM/QM/MM Study of Kerr, Cotton–Mouton and Jones Linear Birefringences in Liquid Acetonitrile
Physical Chemistry Chemical Physics
Theoretical Chemistry
Astronomy
Physics
Physical
QM/MM Modeling of Ba2+ Blockades in Potassium Ion Channels
Biophysical Journal
Biophysics
QM/MM Study of the Taxadiene Synthase Mechanism
Journal of Computational Chemistry
Computational Mathematics
Chemistry
Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase
Medium Effects on the Decarboxylation of a Biotin Model in Pure and Mixed Solvents From QM/MM Simulations
Identifying Carboxylate Ligand Vibrational Modes in Photosystem II With QM/MM Methods
Proceedings of the National Academy of Sciences of the United States of America
Multidisciplinary
Phosphorylation Mechanism of NAcetyllglutamate Kinase, a QM/MM Study
QM/MM and MM MD Simulations on the Pyrimidine-Specific Nucleoside Hydrolase: A Comprehensive Understanding Toward Enzymatic Hydrolysis of Uridine
QM/MM Description of Platinum–DNA Interactions: Comparison of Binding and DNA Distortion of Five Drugs
RSC Advances
Chemistry
Chemical Engineering
