Applications of molecular dynamics simulations in drug discovery
S AlRawashdeh, KH Barakat - Computational Drug Discovery and Design, 2023 - Springer
In the current drug development process, molecular dynamics (MD) simulations have proven
to be very useful. This chapter provides an overview of the current applications of MD …
to be very useful. This chapter provides an overview of the current applications of MD …
Assessing the potential contribution of in silico studies in discovering drug candidates that interact with various SARS-CoV-2 receptors
AGA Mushebenge, SC Ugbaja, NA Mbatha… - International Journal of …, 2023 - mdpi.com
The COVID-19 pandemic has spurred intense research efforts to identify effective treatments
for SARS-CoV-2. In silico studies have emerged as a powerful tool in the drug discovery …
for SARS-CoV-2. In silico studies have emerged as a powerful tool in the drug discovery …
Potential use of tea tree oil as a disinfectant agent against coronaviruses: a combined experimental and simulation study
The COVID-19 pandemic has highlighted the relevance of proper disinfection procedures
and renewed interest in develo** novel disinfectant materials as a preventive strategy to …
and renewed interest in develo** novel disinfectant materials as a preventive strategy to …
Investigating the mechanisms of antibody binding to alpha-synuclein for the treatment of Parkinson's Disease
Parkinson's disease (PD) is an idiopathic neurodegenerative disorder with the second-
highest prevalence rate behind Alzheimer's disease. The pathophysiological hallmarks of …
highest prevalence rate behind Alzheimer's disease. The pathophysiological hallmarks of …
Molecular simulations and drug discovery of adenosine receptors
G protein-coupled receptors (GPCRs) represent the largest family of human membrane
proteins. Four subtypes of adenosine receptors (ARs), the A1AR, A2AAR, A2BAR and …
proteins. Four subtypes of adenosine receptors (ARs), the A1AR, A2AAR, A2BAR and …
[HTML][HTML] Insights into the Interaction Mechanisms of Peptide and Non-Peptide Inhibitors with MDM2 Using Gaussian-Accelerated Molecular Dynamics Simulations and …
W Yang, J Wang, L Zhao, J Chen - Molecules, 2024 - mdpi.com
Inhibiting MDM2-p53 interaction is considered an efficient mode of cancer treatment. In our
current study, Gaussian-accelerated molecular dynamics (GaMD), deep learning (DL), and …
current study, Gaussian-accelerated molecular dynamics (GaMD), deep learning (DL), and …
[HTML][HTML] Computational insights into the mechanisms underlying structural destabilization and recovery in trafficking-deficient hERG mutants
S AlRawashdeh, FES Mosa… - Frontiers in Molecular …, 2024 - frontiersin.org
Cardiovascular diseases are a major global health concern, responsible for a significant
number of deaths each year, often linked to cardiac arrhythmias resulting from dysfunction in …
number of deaths each year, often linked to cardiac arrhythmias resulting from dysfunction in …
[HTML][HTML] Molecular simulations reveal intricate coupling between agonist-bound β-adrenergic receptors and G protein
G protein-coupled receptors (GPCRs) and G proteins transmit signals from hormones and
neurotransmitters across cell membranes, initiating downstream signaling and modulating …
neurotransmitters across cell membranes, initiating downstream signaling and modulating …
Ligand Gaussian accelerated molecular dynamics 2 (LiGaMD2): Improved calculations of ligand binding thermodynamics and kinetics with closed protein pocket
Ligand binding thermodynamics and kinetics are critical parameters for drug design.
However, it has proven challenging to efficiently predict ligand binding thermodynamics and …
However, it has proven challenging to efficiently predict ligand binding thermodynamics and …
Study on the Mechanism of Interaction between Dipeptidyl Peptidase 4 and Inhibitory Peptides Based on Gaussian Accelerated Molecular Dynamic Simulation
Y Liu, W Zhao, Y Jiang, S **ng, W Li - International Journal of Molecular …, 2024 - mdpi.com
Dipeptidyl peptidase 4 (DPP4) inhibitors can effectively inhibit the activity of DPP4,
increasing the concentrations of glucagon-like peptide-1 (GLP-1) and glucose-dependent …
increasing the concentrations of glucagon-like peptide-1 (GLP-1) and glucose-dependent …