From owner-chemistry@ccl.net Tue Oct 14 06:35:01 2025 From: "Antonios Drakopoulos drakopoulosantonis..gmail.com" To: CCL Subject: CCL: Call for Papers IJMS Special Issue: Comp Simul in Lig-Rec interac Message-Id: <-55418-251013115706-3808-RX/dQVlgs66aSETDwoF65g|*|server.ccl.net> X-Original-From: "Antonios Drakopoulos" Date: Mon, 13 Oct 2025 11:57:01 -0400 Sent to CCL by: "Antonios Drakopoulos" [drakopoulosantonis_._gmail.com] Dear colleagues, We are pleased to announce a Special Issue of the International Journal of Molecular Sciences (IJMS, IF 4.9, Q1) entitled: Computer Simulation Insight Into LigandReceptor Interaction. Special Issue details: https://www.mdpi.com/journal/ijms/special_issues/07UBW41MBR Submission deadline: 30 April 2026 This Special Issue aims to showcase recent advances in computational approaches to ligandreceptor interactions and their role in drug discovery and molecular recognition. We welcome original research articles, reviews, and short communications addressing (but not limited to): -Molecular dynamics and free energy calculations (FEP, MM/PBSA, MM/GBSA) -Hybrid QM/MM and physics-informed AI methods -Machine learning and structure-based modeling in drug design -Simulation studies on GPCRs, enzymes, ion channels, RNA-binding molecules, and proteinprotein interfaces -Integration of simulations with experimental and omics data Authors contributing to this Special Issue are entitled to a 20% discount on the article processing charge (standard APC: 2900 CHF). For questions or to discuss potential submissions, please feel free to contact the Guest Editor, Dr. Antonios Drakopoulos (antonios.drakopoulos:_:chem.gu.se), or the Editorial Office (vicky.shi:_:mdpi.com). We look forward to your contributions to this thematic collection. With best regards, Antonios Drakopoulos Guest Editor, IJMS