Docking (molecular)

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Related publications (30)

Alchemical analysis of FDA approved drugs

Philippe Schwaller, Daniel Probst, Jean-Louis Reymond, Markus Orsi

Chemical space maps help visualize similarities within molecular sets. However, there are many different molecular similarity measures resulting in a confusing number of possible comparisons. To overcome this limitation, we exploit the fact that tools desi ...

2023

Antenna-coupled infrared nanospectroscopy of intramolecular vibrational interaction

Hatice Altug, Aurélian Michel John-Herpin, Felipe Herrera

Many photonic and electronic molecular properties, as well as chemical and biochemical reactivities are controlled by fast intramolecular vibrational energy redistribution (IVR). This fundamental ultrafast process limits coherence time in applications from ...

National Academy of Sciences2023

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Berend Smit, Elias Moubarak, Susana Garcia Lopez, Seyedmohamad Moosavi

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

AMER CHEMICAL SOC2023

Binding affinity of p-PD-based schiff-bases towards human serum albumin; in-vitro and in-silico assessment

Kurt Schenk

The Schiff-bases [N,N'-Bis(2-hydroxybenzylidene)-benzene-1,4-diamine (L-1), N,N'-Bis(5-bromo-2-hydroxybenzylidene)-benzene-1,4-diamine (L-2), N,N'-Bis(2-hydroxy-3-methoxy-benzylidene)-benzene-1,4-diamine (L-3), and N,N'-Bis(2-hydroxynaphthylidene)-benzene- ...

ELSEVIER2022

Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials br

Berend Smit, Raffaela Cabriolu, Henglu Xu

If one carries out a molecular simulation ofNparticlesusing periodic boundary conditions, linear momentum is conserved,and hence, the number of degrees of freedom is set to 3N-3. Inmost programs, this number of degrees of freedom is the defaultsetting. How ...

AMER CHEMICAL SOC2022

Stabilizing Unusual Oxidation States of Lanthanides in Molecular Complexes: Synthesis, Properties, and Reactivity

Aurélien René Willauer

The chemistry of divalent lanthanides has generated increasing interest in the past years due to their redox properties and unique reaction pathways. Notably, molecular complexes of low-valent lanthanides have been shown to be suitable one-electron reducta ...

EPFL2022

Light-Responsive Oligothiophenes Incorporating Photochromic Torsional Switches

Kevin Sivula, Emilie Baudat, Giuseppe Sforazzini, Muhammad Aiman Bin Rahmanudin Hamdan, Augustina Jozeliunaite

We present a quaterthiophene and sexithiophene that can reversibly change their effective pi-conjugation length through photoexcitation. The reported compounds make use of light-responsive molecular actuators consisting of an azobenzene attached to a bithi ...

WILEY-V C H VERLAG GMBH2022

Probing Surfactant Bilayer Interactions by Tracking Optically Trapped Single Nanoparticles

Olivier Martin, Jeonghyeon Kim

Single-particle tracking and optical tweezers are powerful techniques for studying diverse processes at the microscopic scale. The stochastic behavior of a microscopic particle contains information about its interaction with surrounding molecules, and an o ...

WILEY2022

De novo developed small cyclic peptides that are orally available

Manuel Leonardo Merz

Cyclic peptides are ring-shaped molecules that emerged as a promising class of therapeutics. While it is often difficult to find small molecule binders for challenging disease targets, cyclic peptides can bind to featureless surfaces or inhibit protein-pro ...

EPFL2022

Targeting molecular surfaces to engineer novel protein-based immunogens and inhibitors

Sarah Wehrle

Proteins are the basic building blocks necessary for the operation and regulation of virtually all functions in living organisms. Over millions of years, evolution has created a vast repertoire of proteins finely tuned to execute their biological functions ...

EPFL2022

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