Results 201 to 210 of about 4,190,416 (396)

PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross Docking [PDF]

arXiv
Recently, significant progress has been made in protein-ligand docking, especially in modern deep learning methods, and some benchmarks were proposed, e.g., PoseBench, Plinder. However, these benchmarks suffer from less practical evaluation setups (e.g., blind docking, self docking), or heavy framework that involves training, raising challenges to ...
arxiv  

Insights into the Structure and Molecular Basis of Ligand Docking to the G Protein-Coupled Secretin Receptor Using Charge-Modified Amino-Terminal Agonist Probes [PDF]

, 2005
Maoqing Dong, Delia I. Pinon, Laurence J. Miller   +2 more
openalex   +1 more source

Molecular Docking Service

Molecular docking is a structure-based drug design method that predicts the binding mode and affinity by studying the interaction of small molecule ligands with receptor biomacromolecules. Molecular docking methods are widely used in the fields of enzymology research and drug design.
openaire   +1 more source

A new perspective on the interaction of refractory coal and polar collector: molecule docking and induced fit effect

Meitan kexue jishu
Studying the interaction between coal slime and flotation agents will be the hot and difficult point of flotation process strengthening. In view of the strong hydrophilic chemical structure characteristics of the surface of difficult flotation coal, this
Pengcheng QU, Yangchao XIA, Zhigang XUE, Yaowen XING, Xiahui GUI, Jia TIAN   +5 more
doaj   +1 more source

Empirical Modification of Force Fields for the Development of Peptide‐Based Gas Sensors

Advanced Sensor Research, Volume 4, Issue 4, April 2025.
To design selective peptide‐based gas sensors, an empirical force field is introduced. All energetic functions are calibrated not with the liquid phase data but with the experimental gas phase data through the corresponding weights. The accuracy for predicting the gas response of peptide‐based sensors is significantly enhanced from an average of 0.05 ...
Thuc Anh Ngo, Tanju Yildirim, Meng‐Qun Feng, Kosuke Minami, Kota Shiba, Genki Yoshikawa   +5 more
wiley   +1 more source

Erratum: Abl inhibitor BMS354825 binding mode in Ableson kinase revealed by molecular docking studies [PDF]

, 2005
Carlo Gambacorti‐Passerini, M Gasser, Shaikh Mohd. Aatif Jamil Ahmed, L Scapozza   +3 more
openalex   +1 more source

Nanocrystalline Cellulose from the Solitary Tunicate Phallusia Mammillata, a Valuable Nanocellulose Precursor

Advanced Sustainable Systems, EarlyView.
This study explores the potential of locally harvested Phallusia mammillata, a tunicate usually discarded as waste from mussles farming as a viable source for producing various high‐grade cellulose derivatives in the form of nanofibrils (NFC) and nanocrystals (CNC). Abstract Ascidians are ubiquitous filter‐feeding marine invertebrates, the only animals
Andrea Riccioni, Alessia Famengo, Naida El Habra, Loriano Ballarin, Lucia Manni, Annj Zamuner, Elisabetta Schievano   +6 more
wiley   +1 more source

Efficient molecular docking of NMR structures: Application to HIV‐1 protease [PDF]

, 2006
Sheng‐You Huang, Xiaoqin Zou
openalex   +1 more source

Ribavirin, Remdesivir, Sofosbuvir, Galidesivir, and Tenofovir against SARS-CoV-2 RNA dependent RNA polymerase (RdRp): A molecular docking study

Life Science, 2020
Abdo A. Elfiky
semanticscholar   +1 more source

Clinically Relevant Metallic Nanoparticles in Tuberculosis Diagnosis and Therapy

Advanced Therapeutics, Volume 8, Issue 4, April 2025.
Tuberculosis (TB) remains a global health challenge, with drug‐resistant strains exacerbating the issue. Metallic nanoparticles (MNPs) show promise in TB diagnosis as sensor probes and in combination therapy with antimycobacterial drugs, requiring further pre‐clinical and clinical research for clinical translation.
Christianah Aarinola Akinnawo, Admire Dube   +1 more
wiley   +1 more source