Thermodynamics of Metal-Acetate Interactions

Conformational flexibility of spermidine³⁺ interacting with DNA double helix

Fine Tuning the Intermolecular Interactions of Water Clusters Using the Dispersion-Corrected Density Functional Theory

Chanalyzer: A Computational Geometry Approach for the Analysis of Protein Channel Shape and Dynamics

Stochastic Model of Solvent Exchange in the First Coordination Shell of Aqua Ions

One-step functionalization of mildly and strongly reduced graphene oxide with maleimide: An experimental and theoretical investigation of the Diels-Alder [4+2] cycloaddition reaction

Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor

Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case

Photoinduced azobenzene-modified DNA dehybridization: Insights into local and cooperativity effects from a molecular dynamics study

Expanding the Chemical Space of Tetracyanobuta-1,3-diene (TCBD) through a Cyano-Diels-Alder Reaction: Synthesis, Structure, and Physicochemical Properties of an Anthryl-fused-TCBD Derivative

8-hydroxyquinoline-2-carboxylic acid as possible molybdophore: A multi-technique approach to define its chemical speciation, coordination and sequestering ability in aqueous solution

Enabling Racemization of Axially Chiral Subphthalocyanine-Tetracyanobutadiene-Aniline Enantiomers by Triplet State Photogeneration

In silico investigation of the interaction between the voltage-gated potassium channel Kv4.3 and its auxiliary protein KChIP1

Leveraging Fluorescent Emission to Unitary Yield: Dimerization of Polycyclic Aromatic Hydrocarbons

Temperature Dependence of the Structure and Dynamics of a Dye-Labeled Lipid in a Planar Phospholipid Bilayer: A Computational Study

Interplay between lipid lateral diffusion, dye concentration and membrane permeability unveiled by a combined spectroscopic and computational study of a model lipid bilayer

Thermodynamic study on 8-hydroxyquinoline-2-carboxylic acid as a chelating agent for iron found in the gut of Noctuid larvae

Understanding the role of dynamics in the iron sulfur cluster molecular machine

Chapter 9: First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics

Computational study of the DPAP molecular rotor in various environments: From force field development to molecular dynamics simulations and spectroscopic calculations

The role of Tat peptide self-aggregation in membrane pore stabilization: Insights from a computational study

Highly selective vapochromic fluorescence of polycarbonate films Doped with an ICT-Based solvatochromic probe

Chain length, temperature and solvent effects on the structural properties of α-aminoisobutyric acid homooligopeptides

Vapochromic behavior of polycarbonate films doped with a luminescent molecular rotor

Breaking the hydrophobicity of the MscL pore: Insights into a charge-induced gating mechanism

Organic solvent simulations under non-periodic boundary conditions: A library of effective potentials for the GLOB model

Dual fluorescence through Kasha's rule breaking: An unconventional photomechanism for intracellular probe design

Combining the fluctuating charge method, non-periodic boundary conditions and meta-dynamics: Aqua ions as case studies

Ultrasound-induced transformation of fluorescent organic nanoparticles from a molecular rotor into rhomboidal nanocrystals with enhanced emission

Reversible vapochromic response of polymer films doped with a highly emissive molecular rotor

Unraveling the peculiar modus operandi of a new class of solvatochromic fluorescent molecular rotors by spectroscopic and quantum mechanical methods

Extension of the AMBER force field for nitroxide radicals and combined QM/MM/PCM approach to the accurate determination of EPR parameters of DMPO-H in solution

An improved AMBER force field for α,α-dialkylated peptides: Intrinsic and solvent-induced conformational preferences of model systems

In silico study of molecular-engineered nanodevices: A lockable light-driven motor in dichloromethane solution

Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theory

Extension of the AMBER force field to cyclic α,α dialkylated peptides

Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study

Free energy landscapes of ion coordination in aqueous solution

Microsolvation of uracil anion radical in aqueous solution: A QM/MM study