A5038418094- Computational Drug Discovery Methods
- Machine Learning in Materials Science
- Protein Structure and Dynamics
- Synthesis and Biological Evaluation
- Free Radicals and Antioxidants
- Advanced Battery Technologies Research
- Enzyme Structure and Function
- Chemical Synthesis and Analysis
- Inflammatory mediators and NSAID effects
- Nitric Oxide and Endothelin Effects
- Bone Tumor Diagnosis and Treatments
- Analytical Chemistry and Chromatography
- Biochemical and Molecular Research
- Facial Nerve Paralysis Treatment and Research
- Salivary Gland Tumors Diagnosis and Treatment
- Metabolomics and Mass Spectrometry Studies
- Organic Chemistry Cycloaddition Reactions
- Eicosanoids and Hypertension Pharmacology
- Microbial Metabolic Engineering and Bioproduction
- Receptor Mechanisms and Signaling
- Real-time simulation and control systems
- Microbial Natural Products and Biosynthesis
- Reconstructive Facial Surgery Techniques
- Oral and Maxillofacial Pathology
- Electric Vehicles and Infrastructure
Edison (Italy)
2000-2024
Cresset (United Kingdom)
2017-2024
Novartis (Switzerland)
2021-2024
Eindhoven University of Technology
2022
University of Edinburgh
2020
University of Turin
2007-2016
Azienda Ospedaliero Universitaria San Giovanni Battista
2010
University of Copenhagen
2009
NeuroSearch (Denmark)
2009
University of Lausanne
2007-2008
Abstract A general purpose force field such as MMFF94/MMFF94s, which can properly deal with a wide range of diverse structures, is very valuable in the context cheminformatics toolkit. Herein we present an open-source implementation this within RDKit. The new MMFF functionality be accessed through C++/C#/Python/Java application programming interface (API) developed along lines one already available for UFF Our was fully validated against official validation suite provided by authors. All...
Free-energy calculations have seen increased usage in structure-based drug design. Despite the rising interest, automation of complex and subsequent analysis their results are still hampered by restricted choice available tools. In this work, an application for automated setup processing free-energy is presented. Several sanity checks assessing reliability were implemented, constituting a distinct advantage over existing open-source The underlying workflow built on top software Sire, SOMD,...
A methodology that combines alchemical free energy calculations (FEP) with machine learning (ML) has been developed to compute accurate absolute hydration energies. The hybrid FEP/ML was trained on a subset of the FreeSolv database and retrospectively shown outperform most submissions from SAMPL4 competition. Compared pure machine-learning approaches, yields more precise estimates energies requires fraction training set size standalone FEP calculations. ML-derived correction terms are...
Sire is a Python/C++ library that used both to prototype new algorithms and as an interoperability engine for exchanging information between molecular simulation programs. It provides collection of file parsers converters together make it easier combine leverage the functionality many other programs libraries. This empowers researchers use sire write single script can, example, load molecule from PDBx/mmCIF via Gemmi, perform SMARTS searches RDKit, parameterize molecules using BioSimSpace,...
The increasing adoption of intermittent renewable energy sources and electric vehicles in households necessitates effective management systems (EMS) the residential sector. This study quantifies economic benefits using a state-of-the-art EMS for optimally controlling grid-connected smart home, which includes PV panels, battery, an EV charging station with either monodirectional or bidirectional modes. uses two-layer approach: first layer handles strategic decisions day-ahead forecasts...
The need for decarbonizing the entire energy system calls new operational approaches in different sectors, currently (almost) fully dominated by fossil fuels, such as transports. In particular, decarbonization of light-duty passenger transport, based on implementation Battery Electric Vehicles, may have a twofold benefit, because (i) reduction local and global direct emissions, (ii) role that Vehicles can supporting operation power case large share non-dispatchable renewable sources. This...
A series of NO-donor diarylimidazoles derived from the lead compound Cimicoxib were synthesized and evaluated for their COX-2 inhibitory activity stability in whole blood as well vasodilator properties. The products are partly transformed into corresponding alcohols following 24-h incubation blood. All them display good COX-1/COX-2 selectivity, but less potent than lead; a molecular modeling study was carried out to investigate binding mode. compounds also capable relaxing rat aorta strips...
Abstract A detailed investigation of the ionization and lipophilicity profiles selected sartans (valsartan, losartan, irbesartan, candesartan, candesartan cilexetil), a class antihypertensives commonly used in therapy, is presented. The p K macroconstants were determined by integrated potentiometry, capillary electrophoresis, UV spectrophotometry. measured connected with ionizable centers present each molecule aid model compounds. Potentiometric titrations GLpKa apparatus performed to...
The COSMO surface polarization charge density σ resulting from quantum chemical calculations combined with a virtual conductor embedding has been widely proven to be very suitable descriptor for the quantification of interactions molecules in liquids. In preceding paper, grid-based local histograms have introduced COSMOsim3D method, novel 3D-molecular similarity measure and going along property-based molecular alignment method. this we introduce under name COSMOsar3D usage array σ-profiles...
The electric vehicle (EV) market is growing rapidly due to the necessity of shifting from fossil fuel-based mobility a more sustainable one. Smart charging paradigms (such as vehicle-to-grid (V2G), vehicle-to-building (V2B), and vehicle-to-home (V2H)) are currently under development, existing implementations already enable bidirectional energy flow between vehicles other systems (grid, buildings, or home appliances, respectively). With regard grid connection, increasingly higher penetration...
A new series of polyvalent drugs obtained by joining edaravone with NO-donor moieties is described. All compounds display high antioxidant power together NO-dependent vasodilator properties. The analysis a number molecular descriptors shows that the activity, which tightly linked to presence substructure, principally modulated lipophilicity. These products are potentially useful in treatment cardiovascular disorders EDRF deficiency and ROS excess involved.
Abstract A mechanistic hypothesis for the acetylation of cyclooxygenase (COX) by aspirin is proposed on basis a QM/MM study. This mechanism consistent with previous experimental findings other investigators. Ser 530 appears to be acetylated under intramolecular general base catalysis provided carboxylate moiety aspirin, while Tyr 385 plays crucial role in orienting and polarizing acetyl group. magnified image
A method for predicting the binding mode of a series ligands is proposed. The procedure relies on three-dimensional quantitative structure–activity relationships (3D-QSAR) and does not require structural knowledge site. Candidate alignments are automatically built ranked according to consensus scoring function. 3D-QSAR analysis based selected enables affinity prediction new drug candidates having less than 10 rotatable bonds.