Bernd M. Rode

发表

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study

Thomas S. Hofer, Syed Tarique Moin, Bernhard R. Randolf, 2011, J. Comput. Chem..

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, 2005, J. Comput. Chem..

Characterization of dynamics and reactivities of solvated ions by ab initio simulations

Hung T. Tran, Thomas S. Hofer, Bernd M. Rode, 2004, J. Comput. Chem..

Comparative molecular field analysis of artemisinin derivatives: Ab initio versus semiempirical optimized structures

Rudolf H. Winger, Klaus R. Liedl, Peter Wolschann, 1998, J. Comput. Aided Mol. Des..

Bidirectional molecular dynamics: Interpretation in terms of a modern formulation of classical mechanics

Klaus R. Liedl, Teerakiat Kerdcharoen, Bernd M. Rode, 1996 .

Tl(I)‐the strongest structure‐breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2007, J. Comput. Chem..

Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics

Bernhard R. Randolf, Bernd M. Rode, Len Herald V. Lim, 2009, J. Comput. Chem..

Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation

Bernd M. Rode, Chinapong Kritayakornupong, Kristof Plankensteiner, 2004, J. Comput. Chem..

Quantum Pharmacological Analysis of Structure-Activity Relationships for Mefloquine Antimalarial Drugs

Bernd M. Rode, Vu Nguyen-Cong, V. Nguyen-Cong, 1989, J. Chem. Inf. Comput. Sci..

Application of multivariate data analysis methods to Comparative Molecular Field Analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components

Christoph A. Sotriffer, Klaus R. Liedl, Raimundo Gargallo, 1999, J. Comput. Aided Mol. Des..

Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2007, J. Comput. Chem..

Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2008, J. Comput. Chem..

Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties

Bernd M. Rode, Viwat Vchirawongkwin, Andreas B. Pribil, 2009, J. Comput. Chem..

Calculation of sequence‐dependent free energies of hydration of dipeptides formed by alanine and glycine

Hannes H. Loeffler, Christoph A. Sotriffer, Rudolf H. Winger, 2001, J. Comput. Chem..

On the description of supramolecular liquids by aggregation models: comparison with computer simulation

Bernd M. Rode, Vladimir A. Durov, Ignat Yu. Shilov, 2000 .

Many‐body effects on structure and dynamics of aqueous ionic solutions

Hannes H. Loeffler, Bernd M. Rode, 2003, J. Comput. Chem..

An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution

Bernd M. Rode, Viwat Vchirawongkwin, Chinapong Kritayakornupong, 2009, J. Comput. Chem..

Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2009, J. Comput. Chem..

MONTE CARLO SIMULATIONS OF CU(II) IN WATER WITH 3-BODY POTENTIAL

Bernd M. Rode, Norbert R. Texler, 1995 .

REACTION-PATH DYNAMICS OF HYDROXYL RADICAL REACTIONS WITH ETHANE AND HALOETHANES

Klaus R. Liedl, Bernd M. Rode, Aleksandar Sabljic, 1997 .

Dynamical properties of water molecules in the hydration shells of Na+ and K+: ab initio QM/MM molecular dynamics simulations

Bernd M. Rode, Anan Tongraar, B. Rode, 2004 .

BORN-OPPENHEIMER AB INITIO QM/MM DYNAMICS SIMULATIONS OF NA+ AND K+ IN WATER : FROM STRUCTURE MAKING TO STRUCTURE BREAKING EFFECTS

Klaus R. Liedl, Bernd M. Rode, Anan Tongraar, 1998 .

Catalytically Increased Prebiotic Peptide Formation: Ditryptophan, Dilysine, and Diserine

Bernd M. Rode, Kristof Plankensteiner, Hannes Reiner, 2005, Origins of Life and Evolution of Biospheres.

A Born−Oppenheimer Ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation on Preferential Solvation of Na+ in Aqueous Ammonia Solution

Bernd M. Rode, and Anan Tongraar, 2001 .

Structure and dynamics of hydrated ions—new insights through quantum mechanical simulations

Bernd M. Rode, Christian F. Schwenk, Anan Tongraar, 2003 .

Structure, Reaction Enthalpies, Entropies, and Free Energies of Cation−Molecule Complexes. A Theoretical Study by Means of the ab Initio Complete Basis Set CBS-Q Method

Klaus R. Liedl, Bernd M. Rode, Milan Remko, 1998 .

Coordination and ligand exchange dynamics of solvated metal ions

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2005 .

Quantum pharmacological studies on antimalarial drugs

Supot Hannongbua, Bernd M. Rode, Sirirat Kokpol, 1989 .

A Monte Carlo simulation of a supersaturated sodium chloride solution

Bernd M. Rode, B. Rode, Michael G. Schwendinger, 1989 .

Solvation of Ca2+ in Water Studied by Born−Oppenheimer ab Initio QM/MM Dynamics

Klaus R. Liedl, Bernd M. Rode, Anan Tongraar, 1997 .

The dynamics of the solvation of Pb(II) in aqueous solution obtained by an ab initio QM/MM MD approach

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2006 .

“Structure Breaking” Effect of Hydrated Cs+

Thomas S. Hofer, Bernd M. Rode, Christian F. Schwenk, 2004 .

Analysis Of Structure-Activity Relation for Primaquine Antimalarial Drugs by a Quantum Pharmacological Approach

Supot Hannongbua, Bernd M. Rode, Michael G. Schwendinger, 1988 .

The effect of smectite composition on the catalysis of peptide bond formation

Bernd M. Rode, B. Rode, J. Bujdák, 1996, Journal of Molecular Evolution.

Molecular Dynamics Simulations of the Hydrated Trivalent Transition Metal Ions Ti3+, Cr3+, and Co3+

Bernd M. Rode, Chinapong Kritayakornupong, Jorge Iglesias Yagüe, 2002 .

Structure and dynamics of solvated Ba(II) in dilute aqueous solution – an ab initio QM/MM MD approach

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2005 .

Molecular dynamics simulations of Ca2+ in water: Comparison of a classical simulation including three-body corrections and Born–Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations

Hannes H. Loeffler, Bernd M. Rode, Christian F. Schwenk, 2001 .

Effects of Many-Body Interactions on the Preferential Solvation of Mg2+ in Aqueous Ammonia Solution: A Born−Oppenheimer ab Initio QM/MM Dynamics Study

Bernd M. Rode, Anan Tongraar, and Kritsana Sagarik, 2001 .

The Origin of First Peptides on Earth: From Amino Acids to Homochiral Biomolecules

Bernd M. Rode, Daniel Fitz, Thomas Jakschitz, 2012 .

Ab initio QM/MM molecular dynamics simulation of preferential K+ solvation in aqueous ammonia solution

Bernd M. Rode, Anan Tongraar, B. Rode, 2004 .

MONTE CARLO SIMULATIONS OF ZN(II) IN WATER INCLUDING THREE-BODY EFFECTS

Bernd M. Rode, B. Rode, Norbert R. Texler, 1996 .

Interaction of H+, Zn(II) and Cu(II) with Adenine and 9-Methyladenine

Romà Tauler, Bernd M. Rode, M.J.A. Rainer, 1986 .

Structure and dynamics of the Cd2+ ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation

Bernd M. Rode, Chinapong Kritayakornupong, Kristof Plankensteiner, 2003 .

Mesquac-MO calculations of hydrated anions

Bernd M. Rode, Michael Probst, 1982 .

Stereoselective differentiation in the Salt-induced Peptide Formation reaction and its relevance for the origin of life

Bernd M. Rode, Kristof Plankensteiner, Hannes Reiner, 2005, Peptides.

Catalyzed peptide bond formation in the gas phase

Bernd M. Rode, Milan Remko, B. Rode, 2001 .

Ab initio QM/MM dynamics of anion–water hydrogen bonds in aqueous solution

Bernd M. Rode, Anan Tongraar, B. Rode, 2005 .

Comparative Molecular Field Analysis of HIV‐1 Reverse Transcriptase Inhibitors in the Class of 1[(2‐Hydroxyethoxy)‐methyl]‐6‐(phenylthio)thymine

Supa Hannongbua, Christoph A. Sotriffer, Bernd M. Rode, 1996 .

Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2006 .

Amino acids on the rampant primordial Earth: Electric discharges and the hot salty ocean

Bernd M. Rode, Kristof Plankensteiner, Hannes Reiner, 2006, Molecular Diversity.

The interaction of H+, Zn(II) and Cu(II) with adenine and 9-methyladenine

Bernd M. Rode, R. Tauler, R. Tauler, 1986 .

A QM/MM simulation method applied to the solution of Li+ in liquid ammonia

Klaus R. Liedl, Teerakiat Kerdcharoen, Bernd M. Rode, 1996 .

Quantum pharmacological analysis of structure-activity relationships for mefloquine antimalarial drugs.

Supot Hannongbua, Bernd M. Rode, Sirirat Kokpol, 1989 .

Structural and dynamical properties of Co(III) in aqueous solution: Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation

Bernd M. Rode, Chinapong Kritayakornupong, Kristof Plankensteiner, 2003 .

Thermodynamics of binding of Li+, Na+, Mg2+ and Zn2+ to Lewis bases in the gas phase

Bernd M. Rode, Milan Remko, B. Rode, 2000 .

Preferential solvation of Ca2+ in aqueous ammonia solution: Classical and combined ab initio quantum mechanical/molecular mechanical molecular dynamics simulations

Bernd M. Rode, Kritsana Sagarik, Anan Tongraar, 2002 .

Molecular dynamics and X-ray investigation of an aqueous CaCl2 solution

Bernd M. Rode, K. Heinzinger, B. Rode, 1985 .

Molecular dynamics simulations of Hg2+ in aqueous solution including N-body effects

Bernd M. Rode, Chinapong Kritayakornupong, B. Rode, 2003 .

Bivalent cation binding effect on formation of the peptide bond

Bernd M. Rode, Milan Remko, B. Rode, 2000 .