Samuel Genheden

Computational Theory and Mathematics · 2015–2020

A researcher in the Science corpus: 2 papers; trusts 12 researchers and is trusted by 0 researchers here, as inferred from the citation graph.

Subfields

• Computational Theory and Mathematics — 15 citations into it
• Molecular Biology — 15 citations into it
• Materials Chemistry — 10 citations into it
• Computational Chemistry & Drug Discovery — 8 citations into it

Whom Samuel Genheden trusts overall

Their strongest outbound trust, strongest first, inferred from their citations.

1. Holger Gohlke
2. Tingjun Hou
3. Junmei Wang
4. Jessica M.J. Swanson
5. David A. Case
6. Youyong Li
7. Gerhard Klebe
8. Roderick E. Hubbard
9. Peter A. Kollman
10. Aric A. Hagberg

Who trusts Samuel Genheden overall

1. Changhao Wang
2. Xing Du
3. D'Artagnan Greene
4. Luca Pinzi
5. Yi Li

Papers from Samuel Genheden's perspective

Ordered by how strongly the researchers Samuel Genheden trusts endorse each paper. Same corpus, a different order for every researcher.

1. Converging free energy estimates: MM‐PB(GB)SA studies on the protein–protein complex Ras–Raf (Journal of Computational Chemistry)
2. Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models
3. Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models. (Accounts of Chemical Research)
4. Towards predictive ligand design with free-energy based computational methods?
5. TensorFlow: Large-Scale Machine Learning on Heterogeneous Distributed Systems
6. Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors. (Angewandte Chemie)
7. Exploring Network Structure, Dynamics, and Function using NetworkX
8. Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energy. (Biophysical Journal)
9. Assessing the performance of the MM/PBSA and MM/GBSA methods: I. The accuracy of binding free energy calculations based on molecular dynamics simulations (Journal of Chemical Information and Modeling)
10. Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method (Molecular Informatics)

Their papers

• The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities (2015) — 4,764 citations
• AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning (2020) — 333 citations