Hannes H. Loeffler

发表

FESetup: Automating Setup for Alchemical Free Energy Simulations

Hannes H. Loeffler, Julien Michel, Christopher J. Woods, 2015, J. Chem. Inf. Model..

Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database

Hannes H. Loeffler, David L. Mobley, John D. Chodera, 2017 .

Longbow: A Lightweight Remote Job Submission Tool

Hannes H. Loeffler, James Gebbie-Rayet, Gareth Shannon, 2016 .

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

Hannes H. Loeffler, 2003, J. Comput. Chem..

Water exchange dynamics of manganese(II), cobalt(II), and nickel(II) ions in aqueous solution

Hannes H. Loeffler, Ahmed M. Mohammed, Yasuhiro Inada, 2006, J. Comput. Chem..

A QM–MM interface between CHARMM and TURBOMOLE: Implementation and application to systems in bulk phase and biologically active systems

Hannes H. Loeffler, Klaus R. Liedl, Markus J. Loferer, 2003, 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..

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

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

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 .

Human Epidermal Growth Factor Receptor (EGFR) Aligned on the Plasma Membrane Adopts Key Features of Drosophila EGFR Asymmetry

Hannes H. Loeffler, Martyn D. Winn, David T. Clarke, 2011, Molecular and Cellular Biology.

Ligand binding and dynamics of the monomeric epidermal growth factor receptor ectodomain

Hannes H. Loeffler, M. Winn, 2013, Proteins.

Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics.

Hannes H. Loeffler, Martyn D Winn, Johannes Kästner, 2009, Journal of structural biology.

Librational, vibrational, and exchange motions of water molecules in aqueous Ni(II) solution: classical and QM/MM molecular dynamics simulations

Hannes H. Loeffler, B. Rode, Y. Inada, 2002 .

Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages.

Hannes H. Loeffler, D. Mobley, B. Roux, 2018, Journal of chemical theory and computation.

Human Epidermal Growth Factor Receptor (EGFR) Aligned on the Plasma Membrane Adopts Key Features of Drosophila EGFR Asymmetry (cid:1) †

Hannes H. Loeffler, P. Parker, M. Martin-Fernandez, 2011 .

The hydration structure of the lithium ion

Hannes H. Loeffler, B. Rode, 2002 .

Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database

Hannes H. Loeffler, David L Mobley, Michael R Shirts, 2017, bioRxiv.

Influence of backbone conformations of human carbonic anhydrase II on carbon dioxide hydration: hydration pathways and binding of bicarbonate.

Hannes H. Loeffler, C. Tautermann, K. Liedl, 2003, Journal of the American Chemical Society.

Lithium(I) ion hydration: a QM/MM-MD study

Hannes H. Loeffler, Y. Inada, S. Funahashi, 2003 .

Water‐Exchange Mechanism for Zinc(II), Cadmium(II), and Mercury(II) Ions in Water as Studied by Umbrella‐Sampling Molecular‐Dynamics Simulations

Hannes H. Loeffler, Y. Inada, S. Funahashi, 2005 .

MD and MC simulations of hydrated manganous ion including three-body effects

Hannes H. Loeffler, B. Rode, Jorge Iglesias Yagüe, 2003 .

Quantum mechanical/molecular mechanical molecular dynamic simulation of zinc(II) ion in water

Hannes H. Loeffler, Y. Inada, S. Funahashi, 2005 .

Collective dynamics of periplasmic glutamine binding protein upon domain closure.

Hannes H. Loeffler, Akio Kitao, A. Kitao, 2009, Biophysical journal.

Structure and Dynamics of Metal Ions in Solution: QM/MM Molecular Dynamics Simulations of Mn2+ and V2+

Hannes H. Loeffler, Christian F. Schwenk, B. Rode, 2003 .

Hydration Structure and Water Exchange Reaction of Nickel(II) Ion: Classical and QM/MM Simulations

Hannes H. Loeffler, B. Rode, Y. Inada, 2002 .

Structure and dynamics of metal ions in solution: QM/MM molecular dynamics simulations of Mn(2+) and V(2+).

Hannes H. Loeffler, B. Rode, C. F. Schwenk, 2003, Journal of the American Chemical Society.

Evaluation of Selected Classical Force Fields for Alchemical Binding Free Energy Calculations of Protein-Carbohydrate Complexes.

Jaroslav Koča, Hannes H. Loeffler, Julien Michel, 2015, Journal of chemical theory and computation.

FESetup: Automating Setup for Alchemical Free Energy Simulations

Hannes H. Loeffler, Christopher J. Woods, J. Michel, 2015, Journal of Chemical Information and Modeling.

Dynamics of the solvation process of Ca2+ in water

Hannes H. Loeffler, Christian F. Schwenk, B. Rode, 2001 .

Many-Body Effects in Combined Quantum Mechanical/Molecular Mechanical Simulations of the Hydrated Manganous Ion

Hannes H. Loeffler, B. Rode, A. Yagüe, 2002 .

Classical and Mixed Quantum Mechanical/Molecular Mechanical Simulation of Hydrated Manganous Ion

Hannes H. Loeffler, B. Rode, Jorge Iglesias Yagüe, 2001 .

Reinvent 4: Modern AI–driven generative molecule design

Hannes H. Loeffler, Lewis H. Mervin, Jiazhen He, 2024, Journal of cheminformatics.

Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics.

Hannes H. Loeffler, M. Martin-Fernandez, S. Roberts, 2009, Journal of structural biology.