Iskalni niz:
išči po
išči po
išči po
išči po
Vrsta gradiva:
Jezik:
Št. zadetkov: 24
Oxalic acid adsorption states on the clean Cu(110) surface
Sara Fortuna
Izvirni znanstveni članek
Oznake: oxalic acid;oxalate;Cu(110);copper;surface;adsorption;density functional theory;
Carboxylic acids are known to assume a variety of configurations on metallic surfaces. In particular oxalic acid on the Cu(110) surface has been proposed to assume a number of upright configurations. Here we explore with DFT calculations the possible structures that oxalic acid can form on copper 11 ...
Leto: 2016 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
ǂAn ǂartificial intelligence approach for modeling molecular self-assembly
Sara Fortuna, Alessandro Troisi
Izvirni znanstveni članek
Oznake: self-assembly;self-organisation;agent based simulations;Monte Carlo algorithm;rigid molecules;
Agent-based simulations are rule-based models traditionally used for the simulations of complex systems. In this paper, an algorithm based on the concept of agent-based simulations is developed to predict the lowest energy packing of a set of identical rigid molecules. The agents are identified with ...
Leto: 2009 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
Agent-based modeling for the 2D molecular self-organization of realistic molecules
Sara Fortuna, Alessandro Troisi
Izvirni znanstveni članek
Oznake: self-assembly;self-organisation;Monte Carlo simulations;1,4-benzene-dicarboxylic acid;TPA;phase diagrams;
We extend our previously developed agent-based (AB) algorithm to the study of the self-assembly of a fully atomistic model of experimental interest. We study the 2D self-assembly of a rigid organic molecule (1,4-benzene-dicarboxylic acid or TPA), comparing the AB results with Monte Carlo (MC) and MC ...
Leto: 2010 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
Chelating effect in short polymers for the design of bidentate binders of increased affinity and selectivity
Sara Fortuna, Federico Fogolari, Giacinto Scoles
Izvirni znanstveni članek
Oznake: chelation;polymers;multivalency;bidentate binders;free energy;thermodynamic integration;Monte Carlo simulations;
The design of new strong and selective binders is a key step towards the development of new sensing devices and effective drugs. Both affinity and selectivity can be increased through chelation and here we theoretically explore the possibility of coupling two binders through a flexible linker. We pr ...
Leto: 2016 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
Homologno modeliranje in molekulske simulacije kameljih nanoteles kot potencialnih terapevtskih orodij pri zdravljenju sarkoma
Katja Praček, Andrej Perdih, Sara Fortuna
Diplomsko delo
Oznake: sarcoma;nanobody;VHH;homology modeling;molecular dynamics simulation;
Leto: 2018 Vir: Univerza na Primorskem (UP)
Hexagonal lattice model of the patterns formed by hydrogen-bonded molecules on the surface
Sara Fortuna, Alessandro Troisi, David L. Cheung
Izvirni znanstveni članek
Oznake: self-assembly;self-organisation;Monte Carlo simulations;lattice model;dicarboxilic acid;hexagonal lattice;
We model the two-dimensional self-assembly of planar molecules capable of complementary interactions (like hydrogen bonding) as a set of hexagonal tiles on a hexagonal lattice. We use Monte Carlo simulations to study the phase diagrams of three model systems. The phases are characterized using a var ...
Leto: 2010 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states
Sara Fortuna, David L. Cheung, Karen Johnston
Izvirni znanstveni članek
Oznake: lattice models;hexagonal lattice;Monte Carlo simulations;density functional theory;benzene;physisorption;chemisorption;halogenation;
The self-assembly of molecules on surfaces into 2D structures is important for the bottom-up fabrication of functional nanomaterials, and the self-assembledstructure depends on the interplay between molecule-molecule interactions and molecule-surface interactions. Halogenated benzene derivatives on ...
Leto: 2016 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
Molecular dynamics simulations and docking enable to explore the biophysical factors controlling the yields of engineered nanobodies
M. A. Soler, Ario De Marco, Sara Fortuna
Izvirni znanstveni članek
Oznake: nanobodies;molecular dynamics;modelling;antibody solubility;
Nanobodies (VHHs) have proved to be valuable substitutes of conventional antibodies for molecular recognition. Their small size represents a precious advantage for rational mutagenesis based on modelling. Here we address the problem of predicting how Camelidae nanobody sequences can tolerate muta ...
Leto: 2016 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
Binding affinity prediction of nanobody-protein complexes by scoring of molecular dynamics trajectories
M. A. Soler, Sara Fortuna, Ario De Marco, Alessandro Laio
Izvirni znanstveni članek
Oznake: in silico modeling;nanobodies;binding affinity prediction;
Binding affinity prediction of nanobody–protein complexes by scoring of molecular dynamics trajectories
Leto: 2018 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
CDR1 composition can affect nanobody recombinant expression yields
Marco Orlando, Sara Fortuna, Sandra Oloketuyi, Gregor Bajc, Adi Goldenzweig, Ario De Marco
Izvirni znanstveni članek
Oznake: nanobodies;in silico engineering;mutagenesis;
CDR1 composition can affect nanobody recombinant expression yields
Leto: 2021 Vir: Biotehniška fakulteta (UL BF)
Št. zadetkov: 24
Ključne besede:
Leto izdaje:
Avtorji:
Repozitorij:
Tipologija:
Jezik: