| Issue Date | Title | Author(s) |
| 31-May-2019 | Conformational coupling by trans-phosphorylation in calcium-calmodulin-dependent kinase II | Pandini, A; Schulman, H; Khan, S |
| 31-Oct-2018 | Conformational flexibility of histone variant CENP-A<sup>Cse4</sup> is regulated by histone H4: A mechanism to stabilize soluble Cse4 | Malik, N; Dantu, SC; Shukla, S; Kombrabail, M; Ghosh, SK; Krishnamoorthy, G; Kumar, A |
| 4-Apr-2023 | Constant chemical potential-quantum mechanical-molecular dynamics simulations of the graphene-electrolyte double layer | Di Pasquale, N; Finney, AR; Elliott, JD; Carbone, P; Salvalaglio, M |
| 8-Feb-2024 | Coupled atomistic–continuum simulations of nucleate boiling | Gennari, G; Smith, ER; Pringle, GJ; Magnini, M |
| 8-Nov-2023 | Effect of temperature on interfacial properties of CO2/H2 mixtures contacting with brine and hydrophilic silica by molecular dynamics simulations | Chen, C; Xia, J; Bahai, H |
| 6-Nov-2021 | Features of ceramic nanoparticle deformation in aerosol deposition explored by molecular dynamics simulation | Daneshian, B; Gärtner, F; Assadi, H; Vidaller, MV; Höche, D; Klassen, T |
| 2014 | Fluid transport properties under confined conditions | Rudyak, V; Belkin, A; Ivanov, D; 4th Micro and Nano Flows Conference (MNF2014) |
| 13-Sep-2023 | The impact of binding energies on the necessary conditions in aerosol deposition | Daneshian, B; Gärtner, F; Weber, WE; Assadi, H; Klassen, T |
| 7-Apr-2018 | Mechanistic insights into the stimulant properties of novel psychoactive substances (Nps) and their discrimination by the dopamine transporter—in silico and in vitro exploration of dissociative diarylethylamines | Sahai, MA; Davidson, C; Dutta, N; Opacka-Juffry, J |
| 29-Jan-2022 | A molecular simulation study on transport properties of FAMEs in high-pressure conditions | Chen, C; Mira, D; Jiang, X |
| 16-Jan-2017 | Nanowire Stretching by Non-Equilibrium Molecular Dynamics | Heyes, DM; Dini, D; Smith, ER; Brańka, AC |
| 25-Feb-2022 | PathDetect-SOM: A Neural Network Approach for the Identification of Pathways in Ligand Binding Simulations | Motta, S; Callea, L; Bonati, L; Pandini, A |
| 28-Jan-2023 | A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges | Shi, K; Smith, ER; Santiso, EE; Gubbins, KE |
| 5-Feb-2021 | Size Effects of Brittle Particles in Aerosol Deposition—Molecular Dynamics Simulation | Daneshian, B; Gaertner, F; Assadi, H; Hoeche, D; Weber, W; Klassen, T |
| 8-Aug-2015 | Spontaneous Inward Opening of the Dopamine Transporter Is Triggered by PIP<inf>2</inf>-Regulated Dynamics of the N-Terminus | Khelashvili, G; Stanley, N; Sahai, MA; Medina, J; LeVine, MV; Shi, L; De Fabritiis, G; Weinstein, H |
| 8-Jun-2022 | A systematic analysis of the memory term in coarse-grained models: The case of the Markovian approximation | Di Pasquale, N; Hudson, T; Icardi, M; Rovigatti, L; Spinaci, M |
| 1-Oct-2022 | Thermophysical property prediction of biodiesel mixtures at extreme conditions using molecular dynamics simulation | Chen, C; Mira, D; Xing, Z; Jiang, X |
| 5-Aug-2022 | Towards predicting liquid fuel physicochemical properties using molecular dynamics guided machine learning models | Freitas, RSM; Lima, ÁPF; Chen, C; Rochinha, FA; Mira, D; Jiang, X |
| 29-Apr-2022 | Understanding the miscibility of polyoxymethylene dimethyl ethers (OME<inf>n</inf>) and diesel blend using molecular dynamics simulation | Yu, M; Chen, C; Jiang, X |
