Computational Modeling Laboratory:

Expertise in Cutting-Edge Research

From theoretical modeling to drug design, LaModel provides comprehensive solutions for your nanotechnology needs.

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LaModel is dedicated to cutting-edge research in the field of nanomaterials and molecular systems. Our expertise spans thermal, electrical, and electronic properties of nanostructures, alongside molecular modeling of organic and inorganic compounds. We focus on drug discovery, molecular docking, and polymorphism studies for pharmaceutical solids.

Theoretical Modeling of Nanomaterials: From Properties to Devices

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Predicting Electronic and Thermal Behavior

Computational models simulate the flow of electrons and heat within nanostructures, enabling the design of materials with optimized conductivity and thermal management properties.

A depiction of a quantum dot with a distinct energy level diagram, showcasing the quantized energy states. The background should feature a futuristic laboratory setting with advanced equipment and researchers studying the energy level diagrams and simulating the behavior of electrons within the quantum dot.

Exploring Quantum Effects at the Nanoscale

Quantum mechanics plays a significant role in nanoscale systems, impacting properties like energy levels and electron transport. Theoretical models capture these effects to predict behavior and design novel nanodevices.

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Optimizing Device Performance Through Simulation

Theoretical models are essential for simulating and optimizing the performance of nanodevices, allowing researchers to predict device efficiency and identify potential bottlenecks for future improvements.

Computational Drug Design: A Molecular Modeling Approach

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Virtual Screening for Lead Identification

Computational methods, like molecular docking, are used to screen vast libraries of compounds to identify potential drug candidates that bind to a target protein.

A close-up view of a drug molecule interacting with the active site of a protein. The drug molecule should be rendered in a detailed, atomic level representation, showing the interactions with amino acid residues in the active site. The background should be a vibrant blue, representing the molecular environment.

Structure-Based Drug Design

Using the 3D structure of a target protein, researchers can design new drug molecules that fit perfectly into the protein's active site, maximizing their efficacy and minimizing side effects.

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Pharmacokinetic and Pharmacodynamic Predictions

Computational models can predict how a drug will behave in the body, including its absorption, distribution, metabolism, and excretion. This helps optimize drug properties and predict their effectiveness.

Polymorphism in Pharmaceuticals: Understanding Crystal Structures and Their Impact

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Crystal Packing Variations

Polymorphism refers to the ability of a substance to exist in multiple crystalline forms with different arrangements of molecules in the solid state. These variations in packing can significantly impact physical properties like solubility, melting point, and bioavailability.

Impact on Bioavailability and Dissolution

Different polymorphs can exhibit varying rates of dissolution, affecting how quickly the drug is absorbed into the bloodstream. This can influence the effectiveness and duration of the drug's action.

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Developing Control Over Polymorphism

Understanding and controlling polymorphism is crucial for pharmaceutical development. Techniques like crystallization, milling, and thermal processing can be employed to manipulate crystal structure and ensure desired properties for consistent drug delivery and performance.

LaModel: Advanced Materials and Drug Discovery

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Nanostructure and Nanodevice Analysis

Modeling and simulation of thermal, electrical, and electronic properties of nanomaterials.

A close-up image of a scientist working on a computer, focusing on a molecular model of a complex drug molecule. The background should be a vibrant representation of the drug discovery process, with various stages highlighted: target identification, lead optimization, and clinical trials. Use a vibrant color palette of blues, oranges, and greens to represent the various stages of drug development. The lighting should be soft and focused on the scientist's face and the computer screen, creating a sense of intensity and focus. The image should be captured from a low angle, emphasizing the importance of the scientist's work. The overall mood should be one of scientific exploration, hope, and advancement in medicine.

Molecular Modeling and Drug Design

Development and optimization of new drugs using computational techniques.

A detailed illustration of various crystal structures of pharmaceutical solids, with a focus on their unique shapes and properties. The image should be rendered in a photorealistic style, using high-quality textures and materials to accurately portray the different crystal forms. The background should be a stylized representation of a laboratory setting, with equipment and tools used for crystallography. The lighting should be soft and diffused, highlighting the details of the crystal structures. The overall mood should be one of scientific curiosity and precision, highlighting the complexity and beauty of the crystalline world.

Pharmaceutical Solid Polymorphism Studies

Predicting and understanding the different crystal structures of pharmaceutical solids.

Contact:

Prof. Dr. Ihosvany Camps

Email: icamps @ unifal-mg.edu.br

Departamento de Física. Universidade Federal de Alfenas

Tel. +55 (35) 3701-1963/1969

Fax. +55 (35) 3701-9260

Av. Jovino Fernandes Sales 2600, Bairro Santa Clara. CEP 37133-840. Alfenas. MG. Brasil