Bottom-up coarse-graining: Principles and perspectives
Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …
How to enter a bacterium: bacterial porins and the permeation of antibiotics
Despite tremendous successes in the field of antibiotic discovery seen in the previous
century, infectious diseases have remained a leading cause of death. More specifically …
century, infectious diseases have remained a leading cause of death. More specifically …
Modeling and simulations of polymers: a roadmap
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 …
Application advances of deep learning methods for de novo drug design and molecular dynamics simulation
De novo drug design is a stationary way to build novel ligands in the confined pocket of
receptor by assembling the atoms or fragments, while molecular dynamics (MD) simulation …
receptor by assembling the atoms or fragments, while molecular dynamics (MD) simulation …
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
[HTML][HTML] Computational methods in drug discovery
SP Leelananda, S Lindert - Beilstein journal of organic …, 2016 - beilstein-journals.org
The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …
Water in nanopores and biological channels: a molecular simulation perspective
This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …
How water's properties are encoded in its molecular structure and energies
How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …
Toward the solution of the protein structure prediction problem
Since Anfinsen demonstrated that the information encoded in a protein's amino acid
sequence determines its structure in 1973, solving the protein structure prediction problem …
sequence determines its structure in 1973, solving the protein structure prediction problem …
SwissParam: a fast force field generation tool for small organic molecules
The drug discovery process has been deeply transformed recently by the use of
computational ligand‐based or structure‐based methods, hel** the lead compounds …
computational ligand‐based or structure‐based methods, hel** the lead compounds …