[HTML][HTML] Best practices for alchemical free energy calculations [article v1. 0]
Alchemical free energy calculations are a useful tool for predicting free energy differences
associated with the transfer of molecules from one environment to another. The hallmark of …
associated with the transfer of molecules from one environment to another. The hallmark of …
Exploring the role of microbial proteins in controlling environmental pollutants based on molecular simulation
J Wu, J Lv, L Zhao, R Zhao, T Gao, Q Xu, D Liu… - Science of the Total …, 2023 - Elsevier
Molecular simulation has been widely used to study microbial proteins' structural
composition and dynamic properties, such as volatility, flexibility, and stability at the …
composition and dynamic properties, such as volatility, flexibility, and stability at the …
Reaction mechanism of the PET degrading enzyme PETase studied with DFT/MM molecular dynamics simulations
Polyethylene terephthalate (PET) has been widely used to make disposable bottles, among
others, leading to massive PET waste accumulation in the environment. The discovery of the …
others, leading to massive PET waste accumulation in the environment. The discovery of the …
Phylogenetic analysis and structural perspectives of RNA-dependent RNA-polymerase inhibition from SARs-CoV-2 with natural products
Most recently, an outbreak of severe pneumonia caused by the infection of SARS-CoV-2, a
novel coronavirus first identified in Wuhan, China, imposes serious threats to public health …
novel coronavirus first identified in Wuhan, China, imposes serious threats to public health …
Exploring high thermal conductivity amorphous polymers using reinforcement learning
Developing amorphous polymers with desirable thermal conductivity has significant
implications, as they are ubiquitous in applications where thermal transport is critical …
implications, as they are ubiquitous in applications where thermal transport is critical …
Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge
Abstract The Statistical Assessment of Modeling of Proteins and Ligands (SAMPL)
challenges focuses the computational modeling community on areas in need of …
challenges focuses the computational modeling community on areas in need of …
Machine learning-based virtual screening and molecular simulation approaches identified novel potential inhibitors for cancer therapy
Cyclin-dependent kinase 2 (CDK2) is a promising target for cancer treatment, developing
new effective CDK2 inhibitors is of great significance in anticancer therapy. The involvement …
new effective CDK2 inhibitors is of great significance in anticancer therapy. The involvement …
Triazolothiadiazoles and triazolothiadiazines as potent α-glucosidase inhibitors: Mechanistic insights from kinetics studies, molecular docking and dynamics …
Diabetes mellitus has been considered as a serious health problem worldwide due its high
prevalence rate and associated complications. In this context, the current research work …
prevalence rate and associated complications. In this context, the current research work …
Machine learning-based virtual screening for STAT3 anticancer drug target
Background: Signal transducers and activators of the transcription (STAT) family is
composed of seven structurally similar and highly conserved members, including STAT1 …
composed of seven structurally similar and highly conserved members, including STAT1 …
Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERα) of breast cancer through a triple hybrid computational methodology
Breast cancer (Bc a) is the prominent, most commonly detected, and the leading cause of
mortality among women. Estrogen receptor alpha (ERα) is considered an important receptor …
mortality among women. Estrogen receptor alpha (ERα) is considered an important receptor …