[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 …
Deep learning for reconstructing protein structures from cryo-EM density maps: Recent advances and future directions
Abstract Cryo-Electron Microscopy (cryo-EM) has emerged as a key technology to determine
the structure of proteins, particularly large protein complexes and assemblies in recent …
the structure of proteins, particularly large protein complexes and assemblies in recent …
Atomic-accuracy models from 4.5-Å cryo-electron microscopy data with density-guided iterative local refinement
We describe a general approach for refining protein structure models on the basis of cryo-
electron microscopy maps with near-atomic resolution. The method integrates Monte Carlo …
electron microscopy maps with near-atomic resolution. The method integrates Monte Carlo …
Structural mechanism underlying capsaicin binding and activation of the TRPV1 ion channel
F Yang, X ** new therapeutics, and making detailed mechanistic hypotheses. Therefore …
Simultaneous determination of protein structure and dynamics using cryo-electron microscopy
Cryo-electron microscopy is rapidly emerging as a powerful technique to determine the
structures of complex macromolecular systems elusive to other techniques. Because many …
structures of complex macromolecular systems elusive to other techniques. Because many …
Determination of protein structural ensembles using cryo-electron microscopy
Achieving a comprehensive understanding of the behaviour of proteins is greatly facilitated
by the knowledge of their structures, thermodynamics and dynamics. All this information can …
by the knowledge of their structures, thermodynamics and dynamics. All this information can …
Advances in the molecular dynamics flexible fitting method for cryo-EM modeling
Abstract Molecular Dynamics Flexible Fitting (MDFF) is an established technique for fitting
all-atom structures of molecules into corresponding cryo-electron microscopy (cryo-EM) …
all-atom structures of molecules into corresponding cryo-electron microscopy (cryo-EM) …