Applications of molecular dynamics simulation in protein study
Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study
protein structure-related questions. Starting from the early simulation study on the …
protein structure-related questions. Starting from the early simulation study on the …
Navigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach
I Salahshoori, MAL Nobre, A Yazdanbakhsh… - Journal of Molecular …, 2024 - Elsevier
Heavy metals pose a significant threat to ecosystems and human health because of their
toxic properties and their ability to bioaccumulate in living organisms. Traditional removal …
toxic properties and their ability to bioaccumulate in living organisms. Traditional removal …
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AmberTools | Journal of Chemical Information and Modeling ACS ACS Publications C&EN CAS
Find my institution Log In Journal of Chemical Information and Modeling ACS Publications …
Find my institution Log In Journal of Chemical Information and Modeling ACS Publications …
Unambiguous discrimination of all 20 proteinogenic amino acids and their modifications by nanopore
K Wang, S Zhang, X Zhou, X Yang, X Li, Y Wang… - Nature …, 2024 - nature.com
Natural proteins are composed of 20 proteinogenic amino acids and their post-translational
modifications (PTMs). However, due to the lack of a suitable nanopore sensor that can …
modifications (PTMs). However, due to the lack of a suitable nanopore sensor that can …
Design and structural validation of peptide–drug conjugate ligands of the kappa-opioid receptor
Despite the increasing number of GPCR structures and recent advances in peptide design,
the development of efficient technologies allowing rational design of high-affinity peptide …
the development of efficient technologies allowing rational design of high-affinity peptide …
Structure of the human dopamine transporter and mechanisms of inhibition
DK Srivastava, V Navratna, DK Tosh, A Chinn, MF Sk… - Nature, 2024 - nature.com
The neurotransmitter dopamine has central roles in mood, appetite, arousal and movement.
Despite its importance in brain physiology and function, and as a target for illicit and …
Despite its importance in brain physiology and function, and as a target for illicit and …
Molecular basis of Mg2+ permeation through the human mitochondrial Mrs2 channel
M Li, Y Li, Y Lu, J Li, X Lu, Y Ren, T Wen… - Nature …, 2023 - nature.com
Abstract Mitochondrial RNA splicing 2 (Mrs2), a eukaryotic CorA ortholog, enables Mg2+ to
permeate the inner mitochondrial membrane and plays an important role in mitochondrial …
permeate the inner mitochondrial membrane and plays an important role in mitochondrial …
Machine-learned molecular mechanics force fields from large-scale quantum chemical data
The development of reliable and extensible molecular mechanics (MM) force fields—fast,
empirical models characterizing the potential energy surface of molecular systems—is …
empirical models characterizing the potential energy surface of molecular systems—is …
APP substrate ectodomain defines amyloid‐β peptide length by restraining γ‐secretase processivity and facilitating product release
Sequential proteolysis of the amyloid precursor protein (APP) by γ‐secretases generates
amyloid‐β (Aβ) peptides and defines the proportion of short‐to‐long Aβ peptides, which is …
amyloid‐β (Aβ) peptides and defines the proportion of short‐to‐long Aβ peptides, which is …
[HTML][HTML] Regulation of STING activity in DNA sensing by ISG15 modification
Sensing of human immunodeficiency virus type 1 (HIV-1) DNA is mediated by the cyclic
GMP-AMP synthase-stimulator of interferon genes (cGAS-STING) signaling axis. Signal …
GMP-AMP synthase-stimulator of interferon genes (cGAS-STING) signaling axis. Signal …