Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/PhysRevLett.68.3391 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Nuclear Quantum Effects in Quantum Mechanical/Molecular Mechanical Free Energy Simulations of Ribonucleotide Reductase.
J Am Chem Soc
December 2024
Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.
The enzyme ribonucleotide reductase plays a critical role in DNA synthesis and repair. Its mechanism requires long-range radical transfer through a series of proton-coupled electron transfer (PCET) steps. Nuclear quantum effects such as zero-point energy, proton delocalization, and hydrogen tunneling are known to be important in PCET.
View Article and Find Full Text PDFIntegrating Metabolomic Analysis, Network Pharmacology, and Molecular Docking to Underlying Pharmacological Mechanism and Ethnobotanical Rationalization for Diabetes Mellitus: Study on Medicinal Plant Fibraurea tinctoria Lour.
Phytochem Anal
November 2024
Department of Biology, Faculty of Mathematics and Natural Sciences, IPB University, Bogor, West Java, Indonesia.
Introduction: Fibraurea tinctoria Lour. has long been used in traditional medicine to treat diabetes mellitus (DM). However, a comprehensive scientific understanding of its potential active compounds and underlying pharmacological mechanisms still needs to be unveiled.
View Article and Find Full Text PDFTrypsin Digestion Conditions of Human Plasma for Observation of Peptides and Proteins from Tandem Mass Spectrometry.
ACS Omega
October 2024
Research Analytical Biochemistry Laboratory, Department of Chemistry and Biology, Toronto Metropolitan University, Toronto M5B 2K3, Canada.
Previous meta-analysis indicated that plasma or serum proteome groups using various experimental conditions detected different peptides from the same plasma proteins, which is strong evidence for the veracity of blood fluid LC-ESI-MS/MS but also evidences that the trypsin digestion step is a key source of variation in plasma proteomics. Agreement between different digestion conditions and MS/MS algorithms may serve as an independent confirmation of the validity of the LC-ESI-MS/MS analysis of plasma peptides. Plasma contains a high percentage of albumin held together by multiple disulfide bonds; hence, reduction and/or alkylation may greatly enhance the digestion efficiency of albumin.
View Article and Find Full Text PDFA deep learning based encoder-decoder model for speed planning of autonomous electric truck platoons.
Heliyon
June 2024
Department of Engineering Design, Indian Institute of Technology Madras, Chennai 600036, India.
Electric truck platooning offers a promising solution to extend the range of electric vehicles during long-haul operations. However, optimizing the platoon speed to ensure efficient energy utilization remains a critical challenge. The existing research on implementing data-driven solutions for truck platooning remains limited and implementing first principles solution is still a challenge.
View Article and Find Full Text PDFHückel molecular orbital theory on a quantum computer: A scalable system-agnostic variational implementation with compact encoding.
J Chem Phys
May 2024
Department of Chemistry, Indian Institute of Technology, Kharagpur, India.
Hückel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated π-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based on a variational quantum deflation (VQD) algorithm for excited state quantum simulation. A compact encoding scheme is proposed here that provides an exponential advantage over the direct mapping and allows for quantum simulation of the HMO model for systems with up to 2n conjugated centers with n qubits.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!