Vibrational spectroscopic map, vibrational spectroscopy, and intermolecular interaction
Vibrational spectroscopy is an essential tool in chemical analyses, biological assays, and
studies of functional materials. Over the past decade, various coherent nonlinear vibrational …
studies of functional materials. Over the past decade, various coherent nonlinear vibrational …
[HTML][HTML] Molecular modeling in drug discovery
TI Adelusi, AQK Oyedele, ID Boyenle… - Informatics in Medicine …, 2022 - Elsevier
With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …
the market, the application of computer-aided drug design has been recognized as a …
gmx_MMPBSA: a new tool to perform end-state free energy calculations with GROMACS
MS Valdés-Tresanco… - Journal of chemical …, 2021 - ACS Publications
Molecular mechanics/Poisson–Boltzmann (Generalized-Born) surface area is one of the
most popular methods to estimate binding free energies. This method has been proven to …
most popular methods to estimate binding free energies. This method has been proven to …
AmberTools
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 …
[HTML][HTML] SARS-CoV-2 RBD antibodies that maximize breadth and resistance to escape
An ideal therapeutic anti-SARS-CoV-2 antibody would resist viral escape,–, have activity
against diverse sarbecoviruses,,–, and be highly protective through viral neutralization,,–and …
against diverse sarbecoviruses,,–, and be highly protective through viral neutralization,,–and …
Shifting mutational constraints in the SARS-CoV-2 receptor-binding domain during viral evolution
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has evolved variants with
substitutions in the spike receptor-binding domain (RBD) that affect its affinity for angiotensin …
substitutions in the spike receptor-binding domain (RBD) that affect its affinity for angiotensin …
Insights into distinct signaling profiles of the µOR activated by diverse agonists
Drugs targeting the μ-opioid receptor (μOR) are the most effective analgesics available but
are also associated with fatal respiratory depression through a pathway that remains …
are also associated with fatal respiratory depression through a pathway that remains …
[HTML][HTML] Two-photon nanoprobes based on bioorganic nanoarchitectonics with a photo-oxidation enhanced emission mechanism
S Li, R Chang, L Zhao, R Xing, JCM van Hest… - Nature …, 2023 - nature.com
Two-photon absorption (TPA) fluorescence imaging holds great promise in diagnostics and
biomedicine owing to its unparalleled spatiotemporal resolution. However, the adaptability …
biomedicine owing to its unparalleled spatiotemporal resolution. However, the adaptability …
Lipid21: complex lipid membrane simulations with AMBER
We extend the modular AMBER lipid force field to include anionic lipids, polyunsaturated
fatty acid (PUFA) lipids, and sphingomyelin, allowing the simulation of realistic cell …
fatty acid (PUFA) lipids, and sphingomyelin, allowing the simulation of realistic cell …
ff19SB: amino-acid-specific protein backbone parameters trained against quantum mechanics energy surfaces in solution
Molecular dynamics (MD) simulations have become increasingly popular in studying the
motions and functions of biomolecules. The accuracy of the simulation, however, is highly …
motions and functions of biomolecules. The accuracy of the simulation, however, is highly …