Methods and applications of in silico aptamer design and modeling
AA Buglak, AV Samokhvalov, AV Zherdev… - International journal of …, 2020 - mdpi.com
Aptamers are nucleic acid analogues of antibodies with high affinity to different targets, such
as cells, viruses, proteins, inorganic materials, and coenzymes. Empirical approaches allow …
as cells, viruses, proteins, inorganic materials, and coenzymes. Empirical approaches allow …
Collagen interactions: Drug design and delivery
Collagen is a major component in a wide range of drug delivery systems and biomaterial
applications. Its basic physical and structural properties, together with its low …
applications. Its basic physical and structural properties, together with its low …
AlphaFold2: a role for disordered protein/region prediction?
The development of AlphaFold2 marked a paradigm-shift in the structural biology
community. Herein, we assess the ability of AlphaFold2 to predict disordered regions …
community. Herein, we assess the ability of AlphaFold2 to predict disordered regions …
Computational determination of potential inhibitors of SARS-CoV-2 main protease
ST Ngo, N Quynh Anh Pham, L Thi Le… - Journal of chemical …, 2020 - ACS Publications
The novel coronavirus (SARS-CoV-2) has infected several million people and caused
thousands of deaths worldwide since December 2019. As the disease is spreading rapidly …
thousands of deaths worldwide since December 2019. As the disease is spreading rapidly …
Benchmark of popular free energy approaches revealing the inhibitors binding to SARS-CoV-2 Mpro
The COVID-19 pandemic has killed millions of people worldwide since its outbreak in
December 2019. The pandemic is caused by the SARS-CoV-2 virus whose main protease …
December 2019. The pandemic is caused by the SARS-CoV-2 virus whose main protease …
A molecular mechanism for transthyretin amyloidogenesis
Human transthyretin (TTR) is implicated in several fatal forms of amyloidosis. Many
mutations of TTR have been identified; most of these are pathogenic, but some offer …
mutations of TTR have been identified; most of these are pathogenic, but some offer …
[HTML][HTML] D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19
Y Shi, X Zhang, K Mu, C Peng, Z Zhu, X Wang… - … Pharmaceutica Sinica B, 2020 - Elsevier
A highly effective medicine is urgently required to cure coronavirus disease 2019 (COVID-
19). For the purpose, we developed a molecular docking based webserver, namely …
19). For the purpose, we developed a molecular docking based webserver, namely …
Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins
Methods for the calculation of the p K a ionizable amino acids are valuable tools for
understanding pH-dependent properties of proteins. Cysteine is unique among the amino …
understanding pH-dependent properties of proteins. Cysteine is unique among the amino …
Identifying possible AChE inhibitors from drug-like molecules via machine learning and experimental studies
Acetylcholinesterase (AChE) is one of the most important drug targets for Alzheimer's
disease (AD) treatment. In this work, a machine learning model was trained to rapidly and …
disease (AD) treatment. In this work, a machine learning model was trained to rapidly and …
Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations
Originating for the first time in Wuhan, China, the outbreak of SARS-CoV-2 has caused a
serious global health issue. An effective treatment for SARS-CoV-2 is still unavailable …
serious global health issue. An effective treatment for SARS-CoV-2 is still unavailable …