Bernd M. Rode

According to our database, Bernd M. Rode authored at least 19 papers between 1996 and 2011.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2011

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

2010

<i>Ab Initio</i> 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

Temperature dependence of structure and dynamics of the hydrated Ca²⁺ ion according to <i>ab initio</i> 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

An <i>ab initio</i> quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution.

Chinapong Kritayakornupong, Viwat Vchirawongkwin, Bernd M. Rode

J. Comput. Chem., 2010

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

2008

Structure and dynamics of phosphate ion in aqueous solution: An <i>ab initio</i> QMCF MD study.

Andreas B. Pribil, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode

J. Comput. Chem., 2008

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

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 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

2005

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

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

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

2003

Many-body effects on structure and dynamics of aqueous ionic solutions- Erratum.

Hannes H. Loeffler, Bernd M. Rode

J. Comput. Chem., 2003

2001

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

1999

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

1998

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

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

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

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