Targeting SARS-CoV-2: a systematic drug repurposing approach to identify promising inhibitors against 3C-like proteinase and 2′-O-ribose methyltransferase
The recent pandemic associated with SARS-CoV-2, a virus of the Coronaviridae family, has
resulted in an unprecedented number of infected people. The highly contagious nature of …
resulted in an unprecedented number of infected people. The highly contagious nature of …
Coordinating anions “to the rescue” of the lithium ion mobility in ternary solid polymer electrolytes plasticized with ionic liquids
Lithium salts with low coordinating anions such as bis (trifluoromethanesulfonyl) imide
(TFSI) have been the state‐of‐the‐art for polyethylene oxide (PEO)‐based “dry” polymer …
(TFSI) have been the state‐of‐the‐art for polyethylene oxide (PEO)‐based “dry” polymer …
Non-encapsulation approach for high-performance Li–S batteries through controlled nucleation and growth
High-surface-area, nanostructured carbon is widely used for encapsulating sulfur and
improving the cyclic stability of Li–S batteries, but the high carbon content and low packing …
improving the cyclic stability of Li–S batteries, but the high carbon content and low packing …
Comparative roles of charge, π, and hydrophobic interactions in sequence-dependent phase separation of intrinsically disordered proteins
Endeavoring toward a transferable, predictive coarse-grained explicit-chain model for
biomolecular condensates underlain by liquid–liquid phase separation (LLPS) of proteins …
biomolecular condensates underlain by liquid–liquid phase separation (LLPS) of proteins …
[HTML][HTML] Atomistic resolution structure and dynamics of lipid bilayers in simulations and experiments
Accurate details on the sampled atomistic resolution structures of lipid bilayers can be
experimentally obtained by measuring C–H bond order parameters, spin relaxation rates …
experimentally obtained by measuring C–H bond order parameters, spin relaxation rates …
Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing
Y Lei, J Yang, W Dai, Y Lan, J Yang, X Zheng, J Shi… - Chemical …, 2021 - pubs.rsc.org
Organic host–guest doped materials exhibiting the room temperature phosphorescence
(RTP) phenomenon have attracted considerable attention. However, it is still challenging to …
(RTP) phenomenon have attracted considerable attention. However, it is still challenging to …
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations
The molecular dynamics simulation package GROMACS runs efficiently on a wide variety of
hardware from commodity workstations to high performance computing clusters. Hardware …
hardware from commodity workstations to high performance computing clusters. Hardware …
Impact of deep eutectic solvents (DESs) and individual DES components on alcohol dehydrogenase catalysis: connecting experimental data and molecular dynamics …
For a knowledge-based design of enzyme catalysis in deep eutectic solvents (DESs), the
influence of the DES properties (eg, water activity and viscosity) and the impact of DESs and …
influence of the DES properties (eg, water activity and viscosity) and the impact of DESs and …
[HTML][HTML] Insights into the function of ion channels by computational electrophysiology simulations
C Kutzner, DA Köpfer, JP Machtens… - … et Biophysica Acta (BBA …, 2016 - Elsevier
Ion channels are of universal importance for all cell types and play key roles in cellular
physiology and pathology. Increased insight into their functional mechanisms is crucial to …
physiology and pathology. Increased insight into their functional mechanisms is crucial to …
Immunoinformatics analysis and in silico designing of a novel multi-epitope peptide vaccine against Staphylococcus aureus
Staphylococcus aureus is a pathogen that causes a variety of infections in humans.
Methicillin-resistant S. aureus, which is an antibiotic-resistant form, is responsible for …
Methicillin-resistant S. aureus, which is an antibiotic-resistant form, is responsible for …