Computational analysis of homogeneous nucleation and droplet growth applied to natural gas separators by Natalia Prieto-Jiménez, José Fuentes, Germán González-Silva

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Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B by Daniel Markthaler, Niels Hansen

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Is styrene competitive for dopamine receptor binding? by De Santis Emiliano, Minicozzi Velia, Rossi Giancarlo, Stellato Francesco, Morante Silvia

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Dynamics behavior of PE and PET oligomers in lipid bilayer simulations by Joni P. Järvenpää, Maija K. Lahtela-Kakkonen

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Influence of Lennard–Jones Parameters in the Temperature Dependence of Real Gases Diffusion through Nanochannels by Brais Rodríguez García, Manuel M. Piñeiro, Martín Pérez-Rodríguez

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Interaction of Uperin Peptides with Model Membranes: Molecular Dynamics Study by Elena A. Ermakova, Rauf Kh. Kurbanov

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OF MICE AND MEN: DISSECTING THE INTERACTION BETWEEN LISTERIA MONOCYTOGENES INTERNALIN A AND E-CADHERIN by Samuel Genheden, Leif A Eriksson

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The Motion Paradigm of Pre-Dock Zearalenone Hydrolase Predictions with Molecular Dynamics and the Docking Phase with Umbrella Sampling by Xi-Zhi Hong, Zheng-Gang Han, Jiang-Ke Yang, Yi-Han Liu

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Chloride Ion Transport by the E. coli CLC Cl−/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study by Chun-Hung Wang, Adam W. Duster, Baris O. Aydintug, MacKenzie G. Zarecki, Hai Lin

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d-Amino Acid Pseudopeptides as Potential Amyloid-Beta Aggregation Inhibitors by Banafsheh Mehrazma, Stanley Opare, Anahit Petoyan, Arvi Rauk

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Multi-Scale Modelling of Aggregation of TiO₂ Nanoparticle Suspensions in Water by Giulia Mancardi, Matteo Alberghini, Neus Aguilera-Porta, Monica Calatayud, Pietro Asinari, Eliodoro Chiavazzo

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A Hypothesized Mechanism for Chronic Pancreatitis Caused by the N34S Mutation of Serine Protease Inhibitor Kazal-Type 1 Based on Conformational Studies by Kulke M, Nagel F, Schulig L, Geist N, Gabor M, Mayerle J, Lerch MM, Link A, Delcea M

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Synthesis, spectroscopic characterization, DFT and molecular dynamics of quinoline-based peptoids by Shahzaib Akhter, Odette Concepcion, Alexander Fernández de la Torre, Akbar Ali, Abdul Rauf Raza, Rida Eman, Muhammad Khalid, Muhammad Fayyaz ur Rehman, Muhammad Safwan Akram, Hayssam M. Ali

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Studying specificity in protein–glycosaminoglycan recognition with umbrella sampling by Mateusz Marcisz, Sebastian Anila, Margrethe Gaardløs, Martin Zacharias, Sergey A. Samsonov

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The Cytokine IL-1β and Piperine Complex Surveyed by Experimental and Computational Molecular Biophysics by Gabriel Zazeri, Ana Paula Ribeiro Povinelli, Marcelo de Freitas Lima, Marinônio Lopes Cornélio

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CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses by Abeeb Abiodun Yekeen, Olanrewaju Ayodeji Durojaye, Mukhtar Oluwaseun Idris, Hamdalat Folake Muritala, Rotimi Olusanya Arise

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Molecular Dynamics Revealing a Detour-Forward Release Mechanism of Tacrine: Implication for the Specific Binding Characteristics in Butyrylcholinesterase by Zhiyang Zhang, Fangfang Fan, Wen Luo, Yuan Zhao, Chaojie Wang

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On the algorithm to perform Monte Carlo simulations in cells with constant volume and variable shape by A. Baumketner

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Interactions Between Nucleosomes: From Atomistic Simulation to Polymer Model by Chengwei Zhang, Chengwei Zhang, Chengwei Zhang, Chengwei Zhang, Jing Huang, Jing Huang, Jing Huang

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Design of nanobody-based bispecific constructs by in silico affinity maturation and umbrella sampling simulations by Zixuan Bai, Jiewen Wang, Jiaqi Li, Haibin Yuan, Ping Wang, Miao Zhang, Yuanhang Feng, Xiangtong Cao, Xiangan Cao, Guangbo Kang, Ario de Marco, He Huang

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