Results 11 to 20 of about 33,280,657 (326)
Integrating molecular modelling methods to advance influenza A virus drug discovery. [PDF]
Drug Discovery Today, 2020 Since the discovery of the anti-influenza drugs oseltamivir and zanamivir using computer-aided drug design methods, there have been significant applications of molecular modelling methodologies applied to influenza A virus drug discovery, such as ...
Hershna Patel, A. Kukol
semanticscholar +2 more sources
Molecular modelling of meso- and nanoscale dynamics [PDF]
, 2008 Molecular modelling of meso- and nanoscale dynamics is concerned with length and time scales that are in the transition zone from molecular to continuum models.
Kalweit, Marco
core +7 more sources
Molecular modelling and molecular dynamics of CFTR
Cellular and Molecular Life Sciences, 2016 The cystic fibrosis transmembrane conductance regulator (CFTR) protein is a member of the ATP-binding cassette (ABC) transporter superfamily that functions as an ATP-gated channel. Considerable progress has been made over the last years in the understanding of the molecular basis of the CFTR functions, as well as dysfunctions causing the common genetic
I. Callebaut +3 more
semanticscholar +3 more sources
Phase-field modelling of molecular dynamics [PDF]
, 2022 Molecular dynamics simulation has been widely used to investigate underlying mechanisms of many phenomena from the atomic scale. However, it is often difficult for conventional molecular dynamics to treat a longer time scale because they are based on ...
Kairi, Masuda
core +2 more sources
Phase-field modelling of molecular dynamics with diffusive motions [PDF]
, 2022 Recently, phase-field modelling has been expanded to the molecular scale. However, such atomistic phase-field simulation cannot treat diffusive motions of molecules so far. Here, we modify phase-field modelling of molecular dynamics to include rigid body
Kairi, Masuda
core +2 more sources
Hybrid molecular-continuum methods for micro- and nanoscale liquid flows [PDF]
, 2009 This paper was presented at the 2nd Micro and Nano Flows Conference (MNF2009), which was held at Brunel University, West London, UK. The conference was organised by Brunel University and supported by the Institution of Mechanical Engineers, IPEM, the ...
2nd Micro and Nano Flows Conference (MNF2009) +3 more
core +6 more sources
Journal of Pharmacy and Bioallied Sciences, 2009 <div>The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important</div><div>tool. In the past, drugs were simply screened for effectiveness.
Aarti Sharma, Himanshu Gupta
doaj +2 more sources
Structure and stability of the designer protein WRAP-T and its permutants
Scientific Reports, 2021 $$\beta $$ β -Propeller proteins are common natural disc-like pseudo-symmetric proteins that contain multiple repeats (‘blades’) each consisting of a 4-stranded anti-parallel $$\beta $$ β -sheet. So far, 4- to 12-bladed $$\beta $$ β -propellers have been
Bram Mylemans +4 more
doaj +1 more source
Materials and Molecular Modeling at the Exascale [PDF]
Computing in Science & Engineering, 2022 Progression of computational resources towards exascale computing makes possible simulations of unprecedented accuracy and complexity in the fields of materials and molecular modelling (MMM), allowing high fidelity in silico experiments on complex materials of real technological interest.
Thomas W. Keal +16 more
openaire +7 more sources
Drug Repurposing and Polypharmacology to Fight SARS-CoV-2 Through Inhibition of the Main Protease
Frontiers in Pharmacology, 2021 The outbreak of a new coronavirus (SARS-CoV-2), which is responsible for the COVID-19 disease and is spreading rapidly around the world, urgently requires effective therapeutic treatments. In this context, drug repurposing represents a valuable strategy,
Luca Pinzi +4 more
doaj +1 more source