User profiles for Bernd M. Rode
 | bernd m rodeVerified email at uibk.ac.at Cited by 15617 |
Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM–MD procedure for accurate simulations of ions and complexes
A new formalism for quantum mechanical / molecular mechanical (QM/MM) dynamics of
chemical species in solution has been developed, which does not require the construction of …
chemical species in solution has been developed, which does not require the construction of …
Characterization of dynamics and reactivities of solvated ions by ab initio simulations
…, HT Tran, CF Schwenk, BM Rode - Journal of computational …, 2004 - Wiley Online Library
Based on a systematic investigation of trajectories of ab initio quantum mechanical/molecular
mechanical simulations of numerous cations in water a standardized procedure for the …
mechanical simulations of numerous cations in water a standardized procedure for the …
Automated docking of ligands to antibodies: methods and applications
Many approaches to studying protein–ligand interactions by computational docking are
currently available. Given the structures of a protein and a ligand, the ultimate goal of all docking …
currently available. Given the structures of a protein and a ligand, the ultimate goal of all docking …
A QM/MM simulation method applied to the solution of Li+ in liquid ammonia
A molecular dynamics simulation method based on combined quantum mechanical and
classical potentials is proposed. This method computes the interactions between particles in a …
classical potentials is proposed. This method computes the interactions between particles in a …
Born−Oppenheimer ab Initio QM/MM Dynamics Simulations of Na+ and K+ in Water: From Structure Making to Structure Breaking Effects
The description of nonadditive contributions in the first hydration shell of Na + and K + has
been improved by performing molecular dynamics simulations based on combined ab initio …
been improved by performing molecular dynamics simulations based on combined ab initio …
Chemical evolution from simple inorganic compounds to chiral peptides
TAE Jakschitz, BM Rode - Chemical Society Reviews, 2012 - pubs.rsc.org
Numerous experiments performed in the past 50 years have strongly changed ideas of how
life could have emerged on the primitive Earth. This review deals with the synthesis of …
life could have emerged on the primitive Earth. This review deals with the synthesis of …
The hydration structure of the lithium ion
HH Loeffler, BM Rode - The Journal of chemical physics, 2002 - pubs.aip.org
The hydration structure of Li + has been studied by means of hybrid quantum-mechanical
molecular mechanical molecular dynamics simulations at Hartree–Fock and density-functional …
molecular mechanical molecular dynamics simulations at Hartree–Fock and density-functional …
Structure and dynamics of hydrated ions—new insights through quantum mechanical simulations
BM Rode, CF Schwenk, A Tongraar - Journal of molecular liquids, 2004 - Elsevier
For more than three decades, classical statistical mechanics simulations have been
employed in the study of pure liquids and solutions, often revealing valuable details of the …
employed in the study of pure liquids and solutions, often revealing valuable details of the …
“Structure Breaking” Effect of Hydrated Cs+
Structural and dynamical properties of the hydrated Cs + ion have been investigated by
performing ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (…
performing ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (…
Solvation of Ca2+ in Water Studied by Born−Oppenheimer ab Initio QM/MM Dynamics
Molecular dynamics simulations based on combined ab initio molecular quantum
mechanics and molecular mechanical potentials are applied to investigate the structural and …
mechanics and molecular mechanical potentials are applied to investigate the structural and …