Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4. - Christoph A. Sotriffer; Rudolf H. Winger; Klaus R. Liedl; Bernd M. Rode; Janos M. Varga (J. Comput. Aided Mol. Des., 1996)

Bidirectional molecular dynamics: Interpretation in terms of a modern formulation of classical mechanics. - Teerakiat Kerdcharoen; Klaus R. Liedl; Bernd M. Rode (J. Comput. Chem., 1996)

Quantum Pharmacological Analysis of Structure-Activity Relationships for Mefloquine Antimalarial Drugs Using Optimal Transformations. - Vu Nguyen-Cong; Bernd M. Rode (J. Chem. Inf. Comput. Sci., 1996)

Comparative molecular field analysis of artemisinin derivatives: Ab initio versus semiempirical optimized structures. - Somsak Tonmunphean; Sirirat Kokpol; Vudhichai Parasuk; Peter Wolschann; Rudolf H. Winger; Klaus R. Liedl; Bernd M. Rode (J. Comput. Aided Mol. Des., 1998)

Application of multivariate data analysis methods to Comparative Molecular Field Analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components. - Raimundo Gargallo; Christoph A. Sotriffer; Klaus R. Liedl; Bernd M. Rode (J. Comput. Aided Mol. Des., 1999)

Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine. - Hannes H. Loeffler; Christoph A. Sotriffer; Rudolf H. Winger; Klaus R. Liedl; Bernd M. Rode (J. Comput. Chem., 2001)

Many-body effects on structure and dynamics of aqueous ionic solutions- Erratum. - Hannes H. Loeffler; Bernd M. Rode (J. Comput. Chem., 2003)

Characterization of dynamics and reactivities of solvated ions by ab initio simulations. - Thomas S. Hofer; Hung T. Tran; Christian F. Schwenk; Bernd M. Rode (J. Comput. Chem., 2004)

Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation. - Chinapong Kritayakornupong; Kristof Plankensteiner; Bernd M. Rode (J. Comput. Chem., 2004)

Structure-breaking effects of solvated Rb(I) in dilute aqueous solution - An ab initio QM/MM MD approach. - Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2005)

Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution. - M. Qaiser Fatmi; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2007)

Tl(I)-the strongest structure-breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study. - Viwat Vchirawongkwin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2007)

Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water. - Viwat Vchirawongkwin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2007)

Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study. - Andreas B. Pribil; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2008)

Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study. - Syed Sikander Azam; Len Herald V. Lim; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2010)

An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution. - Chinapong Kritayakornupong; Viwat Vchirawongkwin; Bernd M. Rode (J. Comput. Chem., 2010)

Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics. - Len Herald V. Lim; Andreas B. Pribil; Andreas E. Ellmerer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2010)

Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties. - Viwat Vchirawongkwin; Andreas B. Pribil; Bernd M. Rode (J. Comput. Chem., 2010)

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study. - Syed Tarique Moin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2011)