A review of methods available to estimate solvent-accessible surface areas of soluble proteins in the folded and unfolded states

S Ausaf Ali, M Imtaiyaz Hassan, A Islam… - Current Protein and …, 2014 - benthamdirect.com
Solvent accessible surface area (SASA) of proteins has always been considered as a
decisive factor in protein folding and stability studies. It is defined as the surface …

[HTML][HTML] Deep learning for protein secondary structure prediction: Pre and post-AlphaFold

DP Ismi, R Pulungan - Computational and structural biotechnology …, 2022 - Elsevier
This paper aims to provide a comprehensive review of the trends and challenges of deep
neural networks for protein secondary structure prediction (PSSP). In recent years, deep …

New anticancer potential Pt complex with tertamyl dithiocarbamate ligand: Synthesis, DNA targeting behavior, molecular dynamic, and biological activity

ME Moghadam, M Rezaeisadat… - Journal of Molecular …, 2023 - Elsevier
In this research, a new platinum complex,[Pt (phen)(tertamyl. dtc)] NO 3, where (phen) is 1,
10-phenanthroline and (tertamyl. dtc) is the tertamyl-dithiocarbamate ligand, has been …

Prediction of deleterious nonsynonymous single‐nucleotide polymorphism for human diseases

J Wu, R Jiang - The Scientific World Journal, 2013 - Wiley Online Library
The identification of genetic variants that are responsible for human inherited diseases is a
fundamental problem in human and medical genetics. As a typical type of genetic variation …

CSI 2.0: a significantly improved version of the Chemical Shift Index

NE Hafsa, DS Wishart - Journal of biomolecular NMR, 2014 - Springer
Protein chemical shifts have long been used by NMR spectroscopists to assist with
secondary structure assignment and to provide useful distance and torsion angle constraint …

Computer-aided identification of lung cancer inhibitors through homology modeling and virtual screening

A Haredi Abdelmonsef - Egyptian Journal of Medical Human Genetics, 2019 - Springer
Background Lung cancer is the most often event cancer around the world and the first
leading cause of cancer death in human beings. Rab39a protein is implicated in vesicular …

Identification of SARS-CoV-2 surface therapeutic targets and drugs using molecular modeling methods for inhibition of the virus entry

S Farhadian, E Heidari-Soureshjani… - Journal of Molecular …, 2022 - Elsevier
Although COVID-19 emerged as a major concern to public health around the world, no
licensed medication has been found as of yet to efficiently stop the virus spread and treat the …

Insight into improved thermostability of cold-adapted staphylococcal lipase by glycine to cysteine mutation

J Veno, RNZRA Rahman, M Masomian, MSM Ali… - Molecules, 2019 - mdpi.com
Thermostability remains one of the most desirable traits in many lipases. Numerous studies
have revealed promising strategies to improve thermostability and random mutagenesis …

High-throughput virtual screening, ADME analysis, and estimation of MM/GBSA binding-free energies of azoles as potential inhibitors of Mycobacterium tuberculosis …

M Madhavaram, V Nampally… - Journal of Receptors …, 2019 - Taylor & Francis
Isoniazid, also known as isonicotinyl hydrazide (INH), was used as a frontline drug to treat
Mycobacterium tuberculosis. The in silico virtual screening is used to identify the effective …

Improved prediction of accessible surface area results in efficient energy function application

S Iqbal, A Mishra, MT Hoque - Journal of theoretical biology, 2015 - Elsevier
An accurate prediction of real value accessible surface area (ASA) from protein sequence
alone has wide application in the field of bioinformatics and computational biology. ASA has …