Machine learning for electronically excited states of molecules
J Westermayr, P Marquetand - Chemical Reviews, 2020 - ACS Publications
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance
Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …
composition and structure, functional over a wide range of time scales, and characterized by …
Modeling and simulations of polymers: a roadmap
TE Gartner III, A Jayaraman - Macromolecules, 2019 - ACS Publications
Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …
engineering community. These computational approaches enable predictions and provide …
Amyloid aggregation simulations: challenges, advances and perspectives
B Strodel - Current opinion in structural biology, 2021 - Elsevier
In amyloid aggregation diseases soluble proteins coalesce into a wide array of undesirable
structures, ranging through oligomers and prefibrillar assemblies to highly ordered amyloid …
structures, ranging through oligomers and prefibrillar assemblies to highly ordered amyloid …
Computational design of enzymes for biotechnological applications
Enzymes are the natural catalysts that execute biochemical reactions upholding life. Their
natural effectiveness has been fine-tuned as a result of millions of years of natural evolution …
natural effectiveness has been fine-tuned as a result of millions of years of natural evolution …
[HTML][HTML] Large-Scale Conformational Changes and Protein Function: Breaking the in silico Barrier
L Orellana - Frontiers in molecular biosciences, 2019 - frontiersin.org
Large-scale conformational changes are essential to link protein structures with their
function at the cell and organism scale, but have been elusive both experimentally and …
function at the cell and organism scale, but have been elusive both experimentally and …
Constructing Markov State Models to elucidate the functional conformational changes of complex biomolecules
The function of complex biomolecular machines relies heavily on their conformational
changes. Investigating these functional conformational changes is therefore essential for …
changes. Investigating these functional conformational changes is therefore essential for …
[HTML][HTML] In silico cancer research towards 3R
Background Improving our understanding of cancer and other complex diseases requires
integrating diverse data sets and algorithms. Intertwining in vivo and in vitro data and in …
integrating diverse data sets and algorithms. Intertwining in vivo and in vitro data and in …
Zooming across the free-energy landscape: shaving barriers, and flooding valleys
A robust importance-sampling algorithm for mapping free-energy surfaces over geometrical
variables, coined meta-eABF, is introduced. This algorithm shaves the free-energy barriers …
variables, coined meta-eABF, is introduced. This algorithm shaves the free-energy barriers …
Effect of mutation on structure, function and dynamics of receptor binding domain of human SARS-CoV-2 with host cell receptor ACE2: a molecular dynamics …
Recent studies have pointed the role of angiotensin-converting enzyme-II (ACE2) in
mediating the entry of SARS-CoV-2 to the host cell by binding to the receptor-binding …
mediating the entry of SARS-CoV-2 to the host cell by binding to the receptor-binding …