Current opinion in structural biology
Nov 22, 2021
De novo drug design is the process of generating novel lead compounds with desirable pharmacological and physiochemical properties. The application of deep learning (DL) in de novo drug design has become a hot topic, and many DL-based approaches have...
Current opinion in structural biology
Sep 14, 2021
Physics-based free energy simulations enable the rigorous calculation of properties, such as conformational equilibria, solvation or binding free energies. While historically most applications have occurred at the atomistic level of resolution, a ran...
Current opinion in structural biology
Feb 26, 2021
Machine learning (ML) can expedite directed evolution by allowing researchers to move expensive experimental screens in silico. Gathering sequence-function data for training ML models, however, can still be costly. In contrast, raw protein sequence d...
Current opinion in structural biology
Feb 24, 2021
Protein structure prediction and design can be regarded as two inverse processes governed by the same folding principle. Although progress remained stagnant over the past two decades, the recent application of deep neural networks to spatial constrai...
Current opinion in structural biology
Dec 15, 2020
Much scientific enquiry across disciplines is founded upon a mechanistic treatment of dynamic systems that ties form to function. A highly visible instance of this is in molecular biology, where characterizing macromolecular structure and dynamics is...
Current opinion in structural biology
Jan 20, 2020
Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex biophysical systems...
Current opinion in structural biology
Dec 24, 2019
Many aspects of the study of protein folding and dynamics have been affected by the recent advances in machine learning. Methods for the prediction of protein structures from their sequences are now heavily based on machine learning tools. The way si...
Current opinion in structural biology
Apr 18, 2019
GPCRs constitute the largest druggable family having targets for 475 Food and Drug Administration (FDA) approved drugs. As GPCRs are of great interest to pharmaceutical industry, enormous efforts are being expended to find relevant and potent GPCR li...
Current opinion in structural biology
Mar 23, 2019
While G-protein-coupled receptors (GPCRs) constitute the largest class of membrane proteins, structures and endogenous ligands of a large portion of GPCRs remain unknown. Because of the involvement of GPCRs in various signaling pathways and physiolog...
Current opinion in structural biology
Feb 21, 2018
Classical molecular dynamics (MD) simulations will be able to reach sampling in the second timescale within five years, producing petabytes of simulation data at current force field accuracy. Notwithstanding this, MD will still be in the regime of lo...