The missing term in effective pair potentials

• Unveiling cytotoxicity and antimicrobial potential of novel N-(2-((5-aryl-quinolin-8-yl)oxy)ethyl)sulfonamide derivatives: synthesis, cytotoxicity, antimicrobial, QSAR based anti-cancer evaluation and in silico studies

  2026 Bioorganic Chemistry article Chemistry Synthesis and biological activity Open access

  0

  citations
• Glycine Max Oil Derivatives: Green Synthesis, Molecular Docking, and MD Simulations for Prediction of Their Antimicrobial Drug‐ability

  2026 ChemistrySelect article Computer Science Computational Drug Discovery Methods

  0

  citations
• Microbubble Shell Stiffness Engineering Enhances Ultrasound Imaging, Drug Delivery, and Sonoporation

  2025 Advanced Materials article Engineering Ultrasound and Hyperthermia Applications Open access

  7

  citations
• Fine tuning of long-range interactions to describe the binding of adamantane and diamantane derivatives to a Cucurbit[7]uril-based synthetic receptor: Insights from metadynamics simulations

  2025 The Journal of Chemical Physics article Chemistry Supramolecular Chemistry and Complexes Open access

  0

  citations
• Entropy Effects on Reactive Processes at Metal-Solvent Interfaces

  2024 The Journal of Physical Chemistry C article Energy Electrocatalysts for Energy Conversion Open access

  10

  citations
• Stay Hydrated! Impact of Solvation Phenomena on the CO2 Reduction Reaction at Pb(100) and Ag(100) surfaces

  2023 ChemSusChem article Energy CO2 Reduction Techniques and Catalysts Open access

  7

  citations
• Fundamentals of energy storage from first principles simulations: Challenges and opportunities

  2023 Frontiers in Energy Research article Physics and Astronomy Advanced Chemical Physics Studies Open access

  8

  citations
• Anisotropic Microgels by Supramolecular Assembly and Precipitation Polymerization of Pyrazole‐Modified Monomers

  2022 Advanced Science article Materials Science Supramolecular Self-Assembly in Materials Open access

  13

  citations
• Water structures on Pb(100) and (111) surface studied with the Interface force field

  2022 Applied Surface Science article Earth and Planetary Sciences nanoparticles nucleation surface interactions

  8

  citations
• Ectopic positioning of the cell division plane is associated with single amino acid substitutions in the FtsZ-recruiting SsgB in Streptomyces

  2021 Open Biology article Biochemistry, Genetics and Molecular Biology Bacterial Genetics and Biotechnology Open access

  9

  citations
• Ligand Affinities within the Open-Boundary Molecular Mechanics/Coarse-Grained Framework (I): Alchemical Transformations within the Hamiltonian Adaptive Resolution Scheme

  2021 The Journal of Physical Chemistry B article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

  3

  citations
• Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach

  2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods

  16

  citations
• Aggregation of Lipid A Variants: A Hybrid Particle-Field Model

  2020 Biochimica et Biophysica Acta (BBA) - General Subjects article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

  19

  citations

13 results