Peptide models XVI. The identification of selected HCO - L - SER - NH2 conformers via a systematic grid search using ab initio potential energy surfaces. - András Perczel; Ödön Farkas; Imre G. Csizmadia (J. Comput. Chem., 1996)

Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2 . - Imre Jákli; András Perczel; Ödön Farkas; Attila G. Császár; Carlos P. Sosa; Imre G. Csizmadia (J. Comput. Chem., 2000)

Toward direct determination of conformations of protein building units from multidimensional NMR experiments I. A theoretical case study of For-Gly-NH2 and For-L-Ala-NH2. - András Perczel; Attila G. Császár (J. Comput. Chem., 2000)

Peptide models XXXI. Conformational properties of hydrophobic residues shaping the core of proteins. An ab initio study of N-formyl-L-valinamide and N-formyl-L-phenylalaninamide. - Péter Hudáky; Imre Jákli; Attila G. Császár; András Perczel (J. Comput. Chem., 2001)

Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides. - András Perczel; Anna K. Füzéry; Attila G. Császár (J. Comput. Chem., 2003)

Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory. - András Perczel; Ödön Farkas; Imre Jákli; Igor A. Topol; Imre G. Csizmadia (J. Comput. Chem., 2003)

A simple fold with variations: the pacifastin inhibitor family. - Zoltán Gáspári; Csaba P. Ortutay; András Perczel (Bioinform., 2004)

On the flexibility of -peptides. - Tamás Beke; Imre G. Csizmadia; András Perczel (J. Comput. Chem., 2004)

Solvation model induced structural changes in peptides. A quantum chemical study on Ramachandran surfaces and conformers of alanine diamide using the polarizable continuum model. - Ilona Hudáky; Péter Hudáky; András Perczel (J. Comput. Chem., 2004)

Stability issues of covalently and noncovalently bonded peptide subunits. - András Perczel; Péter Hudáky; Anna K. Füzéry; Imre G. Csizmadia (J. Comput. Chem., 2004)

Toward direct determination of conformations of protein building units from multidimensional NMR experiments VI. Chemical shift analysis of his to gain 3D structure and protonation state information. - Péter Hudáky; András Perczel (J. Comput. Chem., 2005)

Structure and stability of -pleated sheets. - András Perczel; Zoltán Gáspári; Imre G. Csizmadia (J. Comput. Chem., 2005)

Toward a rational design of -peptide structures. - Tamás Beke; Csaba Somlai; András Perczel (J. Comput. Chem., 2006)

Fast protein fold estimation from NMR-derived distance restraints. - Annamária F. Ángyán; András Perczel; Sándor Pongor; Zoltán Gáspári (Bioinform., 2008)

How stable is a collagen triple helix? An ab initio study on various collagen and beta-sheet forming sequences. - Villö K. Pálfi; András Perczel (J. Comput. Chem., 2008)

Combined NMR three-bond scalar coupling measurements and QM calculations to calculate OH-rotamer equilibrium of polyalcohols. - Katalin E. Kövér; Tamás Beke; András Lipták; András Perczel (J. Comput. Chem., 2009)

Stability of the hydration layer of tropocollagen: A QM study. - Villö K. Pálfi; András Perczel (J. Comput. Chem., 2010)

Local protein backbone folds determined by calculated NMR chemical shifts. - András Czajlik; Ilona Hudáky; András Perczel (J. Comput. Chem., 2011)

Four faces of the interaction between ions and aromatic rings. - Dóra Papp; Petra Rovó; Imre Jákli; Attila G. Császár; András Perczel (J. Comput. Chem., 2017)

Predictable Conformational Diversity in Foldamers of Sugar Amino Acids. - Dóra K. Menyhárd; Ilona Hudáky; Imre Jákli; György Juhász; András Perczel (J. Chem. Inf. Model., 2017)

Omicron Binding Mode: Contact Analysis and Dynamics of the Omicron Receptor-Binding Domain in Complex with ACE2. - Zsolt Fazekas; Dóra K. Menyhárd; András Perczel (J. Chem. Inf. Model., 2022)

Opening Amyloid-Windows to the secondary structure of proteins: The amyloidogenecity increases tenfold inside beta-sheets. - Kristóf Takács; Bálint Varga; Viktor Farkas; András Perczel; Vince Grolmusz (Comput. Biol. Medicine, 2024)

Evaluation of an Affinity-Enhanced Anti-SARS-CoV2 Nanobody Design Workflow Using Machine Learning and Molecular Dynamics. - Zsolt Fazekas; Dóra Nagy-Fazekas; Boglárka Mária Shilling-Tóth; Péter Ecsédi; Pál Stráner; László Nyitray; András Perczel (J. Chem. Inf. Model., 2024)

Unravelling the Complexity of Amyloid Peptide Core Interfaces. - Máté Sulyok-Eiler; Veronika Harmat; András Perczel (J. Chem. Inf. Model., 2024)