Statistical Protein-Protein Interaction Analysis of HER2-Pertuzumab Complex by the Fragment Molecular Orbital Method [0.03%]
Yusuke Enomoto,Yoshiharu Mori,Kaori Fukuzawa et al.
Yusuke Enomoto et al.
Accurate quantum-chemical analysis of protein-protein interactions (PPIs) requires a statistically sound treatment of conformational fluctuations in addition to electronic structure accuracy. Although molecular dynamics (MD) simulations hav...
The Reactivity of Bispidine Ligand Based Iron(IV) and Iron(V) Oxido Species for the Demethylation of Acetic Acid [0.03%]
Gunasekaran Velmurugan,Peter Comba
Gunasekaran Velmurugan
The high valent bispidine iron-oxido complexes LFeIV═O and LFeV═O show exceptionally high reactivity for C-H abstraction reactions. While the reactivity, electronics of the reactive species and general mechanisms have been studied in deta...
Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian Reductions [0.03%]
K S V Anurag,Ashish Kumar Patra,Vikas Dattatraya Ghevade et al.
K S V Anurag et al.
Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE) represent...
Computational Strategies for Design and Optimization of Polymer-Supported Heterogenized Nanocatalysts [0.03%]
H F Aslanova,N T Shikhverdiyeva,Ch M Seyidova et al.
H F Aslanova et al.
In recent decades, the application of polymer-based heterogenized nanocatalysts in catalysis has become increasingly important. These innovative materials represent the intersection of polymer science, nanotechnology, and catalytic chemistr...
From Kinetic Gateways to Thermodynamic Locking: Unveiling the Dynamic Adsorption Landscape of CO on Pt(111) [0.03%]
Kaiyi Zhao,Jun Chen
Kaiyi Zhao
The adsorption of CO on Pt(111) serves as a benchmark system in surface science, yet resolving the discrepancies between theoretical predictions and experimental observations regarding site preference and structural evolution remains a chal...
Juda Baikété,Alhadji Malloum,Jeanet Conradie
Juda Baikété
In molecular research, comprehending the microscopic source of the macroscopic characteristics of polar aprotic solvents continues to be a significant difficulty. In order to bridge the gap between cluster-scale interactions and liquid acet...
A Computational Modeling of ADLumin Chemiluminescence: Oxygenation and Dioxetanone Formation [0.03%]
ADLumin化学发光的计算模型：氧气化和二氧杂环酮形成
Carly Wickizer,Chance Lander,Zheng Pei et al.
Carly Wickizer et al.
ADLumin is a new class of turn-on chemiluminescent probes that have shown increased luminescent intensity in the presence of amyloid beta ( A β $$ /mathrm{A}/beta $$ ) plaques, which are commonly associated with Alzheimer's disease (...
Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation- [Formula: see text] Bonding [0.03%]
芳香性驱动纳米石墨烯结合金属阳离子吗？区域选择性和阳离子-[公式]键合理解
Omkar Charapale,Sergio Posada-Pérez,Albert Poater et al.
Omkar Charapale et al.
Nanographenes, a subclass of polycyclic aromatic hydrocarbons (PAHs), have attracted significant interest due to their unique electronic properties and broad applications in materials science, optoelectronics, energy storage, and organic ch...
Efficient Machine Learning Prediction of Solvent-Dependent [Formula: see text] NMR Chemical Shifts in Zinc Complexes [0.03%]
一种高效的机器学习预测锌配合物中溶剂依赖的[公式]NMR化学位移的方法
Jyothika R Pillay,Michael Ringleb,Alexander Croy et al.
Jyothika R Pillay et al.
Accurate prediction of NMR chemical shifts in transition metal complexes remains challenging due to the wide range of coordination environments and complex electronic structures of these systems. In this work, we present a machine learning ...
Aromaticity-Induced Spin State Switching and High-Spin States in Non-Alternant Polyradicals [0.03%]
芳香性诱导的自旋态转换和非互变异构多自由基的高自旋态
Sergi Betkhoshvili,Ibério de P R Moreira,Jordi Poater et al.
Sergi Betkhoshvili et al.
We present fully π $$ /pi $$ -conjugated non-alternant systems, including cases where a topologically tailored degree of freedom expands the set of possible favored spin states. This leads to the possibility of switching the lowest-e...