Computing Molecular Potential Energy Surface with DIET. - Emmanuel Jeannot; Gerald Monard (ITCC (1), 2005)

Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa's. - Ilke Ugur; Antoine Marion; Stéphane Parant; Jan H. Jensen; Gerald Monard (J. Chem. Inf. Model., 2014)

Assessing protein-ligand binding modes with computational tools: the case of PDE4B. - Gülsah Çifci; Viktorya Aviyente; E. Demet Akten; Gerald Monard (J. Comput. Aided Mol. Des., 2017)

Digitizing Poly-l-lysine Dendrigrafts: From Experimental Data to Molecular Dynamics Simulations. - Jean-Patrick Francoia; Jean-Christophe Rossi; Gerald Monard; Laurent Vial (J. Chem. Inf. Model., 2017)

Semi-Empirical Born-Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package. - Antoine Marion; Hatice Gokcan; Gerald Monard (J. Chem. Inf. Model., 2019)

Using Atomic Charges to Describe the pKa of Carboxylic Acids. - Zeynep Pinar Haslak; Sabrina Zareb; Ilknur Dogan; Viktorya Aviyente; Gerald Monard (J. Chem. Inf. Model., 2021)

Impact of Deamidation on the Structure and Function of Antiapoptotic Bcl-xL. - Gamze Tanriver; Gerald Monard; Saron Catak (J. Chem. Inf. Model., 2022)

Quantum Mechanical Prediction of Dissociation Constants for Thiazol-2-imine Derivatives. - Evrim Arslan; Zeynep Pinar Haslak; Gerald Monard; Ilknur Dogan; Viktorya Aviyente (J. Chem. Inf. Model., 2023)