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The Journal of Organic Chemistry|March 6, 2013
Regioselective electrophilic access to naphtho[1,2-b:8,7-b']- and -[1,2-b:5,6-b']dithiophenesCaterina Viglianisi, Lucia Becucci, Cristina Faggi, et al.The Journal of Physical Chemistry. B|April 20, 2019
Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with ConcentrationMarco Pagliai, Giada Funghi, Dario Vassetti, et al.Journal of Chemical Theory and Computation|October 11, 2017
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical FrameworkEdoardo Giovannelli, Piero Procacci, Gianni Cardini, et al.Physical Chemistry Chemical Physics : PCCP|October 4, 2013
Chemical-physical analysis of a tartrate model compound for TACE inhibitionMartina Banchelli, Carlo Guardiani, Eleonora Tenori, et al.Journal of Chemical Theory and Computation|November 19, 2015
Efficient nonequilibrium method for binding free energy calculations in molecular dynamics simulationsRobert B Sandberg, Martina Banchelli, Carlo Guardiani, et al.Journal of the American Chemical Society|February 24, 2006
Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfoldingAlessandro Barducci, Riccardo Chelli, Piero Procacci, et al.Journal of Medicinal Chemistry|January 11, 2013
The precise chemical-physical nature of the pharmacore in FK506 binding protein inhibition: ElteX, a New class of nanomolar FKBP12 ligandsMaria Raffaella Martina, Eleonora Tenori, Marco Bizzarri, et al.Physical Chemistry Chemical Physics : PCCP|November 9, 2017
Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculationsMarina Macchiagodena, Gianluca Del Frate, Giuseppe Brancato, et al.Nanomaterials (Basel, Switzerland)|August 27, 2025
Combining QCM and SERS on a Nanophotonic Chip: A Dual-Functional Sensor for Biomolecular Interaction Analysis and Protein FingerprintingCosimo Bartolini, Martina Tozzetti, Cristina Gellini, et al.Journal of Chemical Theory and Computation|November 8, 2017
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical ValidationEdoardo Giovannelli, Matteo Cioni, Piero Procacci, et al.Pageof 10