#computationalchemistry

[eurofinsadvinus]

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[alishaaishu2000]

Quantum Chemistry

Quantum chemistry is a subfield of chemistry focused on the application of quantum mechanics to chemical systems. It investigates the electronic structure, molecular dynamics, and reaction mechanisms of atoms and molecules using principles like Schrödinger’s equation, wavefunctions, and molecular orbitals. This field plays a critical role in predicting molecular behavior, designing new materials, and understanding fundamental chemical processes at the quantum level.

International Chemistry Scientist Awards

Website: chemistryscientists.org

Contact us: support@chemistryscientist.org

Nominate  now: https://chemistryscientists.org/award-nomination/?ecategory=Awards&rcategory=Awardee

#sciencefather#researchawards#Professor,#Lecturer,#Scientist,#Scholar,#Researcher#QuantumChemistry #ComputationalChemistry #MolecularModeling #TheoreticalChemistry #QuantumMechanics #ElectronicStructure #DensityFunctionalTheory #SchrodingerEquation #ChemicalPhysics #MolecularOrbitals #AbInitioMethods #QuantumSimulations #WavefunctionAnalysis #QuantumCalculations #ChemInSilico

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Blaze

0 notes

[globalinsight678]

Cheminformatics Market: From $5.1B in 2023 to $12.3B by 2033, with a 9.2% CAGR

Cheminformatics Market is revolutionizing chemical research by integrating information technology with the chemical sciences. From drug discovery to material science, cheminformatics employs software solutions, databases, and algorithms to analyze and predict chemical behaviors, significantly enhancing research accuracy, efficiency, and cost-effectiveness.

To Request Sample Report : https://www.globalinsightservices.com/request-sample/?id=GIS26683 &utm_source=SnehaPatil&utm_medium=Article

In 2023, the market demonstrated remarkable growth, with a volume of 350 million metric tons. The molecular modeling segment leads with a 45% share, pivotal in simulating molecular interactions. Data analysis and visualization tools follow at 30%, offering insights into complex datasets, while structure-activity relationships secure a 25% share, facilitating predictions of chemical properties.

North America dominates the global market, underpinned by advanced pharmaceutical research and technology infrastructure. Europe trails closely, with substantial growth driven by strong governmental R&D support in nations like Germany and the UK. Asia-Pacific is emerging rapidly, fueled by biotech advancements in China and India.

Leading players such as BIOVIA, Schrödinger, and Chemical Computing Group are reshaping the competitive landscape through AI-driven solutions, cloud-based platforms, and strategic partnerships. The integration of machine learning, quantum computing, and big data analytics is unlocking new opportunities, particularly in personalized medicine and predictive toxicology.

Despite challenges like data security concerns and high implementation costs, the cheminformatics market is set for a 10% annual growth rate, with innovation in cloud computing and hybrid solutions paving the way forward. As computational tools evolve, cheminformatics will continue to drive breakthroughs across chemical research and beyond.

#Cheminformatics #DrugDiscovery #ChemicalResearch #AIInChemistry #MolecularModeling #BigDataAnalytics #PharmaInnovation #CloudComputing #PersonalizedMedicine #MaterialScience #R&DExcellence #TechInScience #DataVisualization #ComputationalChemistry #InnovationInChemicals

[organomed]

Chem 3d Ultra | Tutorial | 3D Model Generation

[sciencepunchman]

Problems of Structure Based Drug Design and Molecular Docking Softwares

The ultimate docking is to determine the binding probability of two molecules by calculating the geometric shape compatibility and molecular affinity with computer algorithms.

Protein-ligand or protein-protein interaction modelling softwares have been developed over years. Computers have become stronger, different algorithms are made, more complex functions implemented. All of these factors contributed to simulate a real life molecular interaction software. Unfortunately we haven’t achieved yet. 

For the sake of drug discovery, we’ve screened drug candidates and tried to find novel therapeutics in medicine and predict the outcome of the complex molecular interaction. It did give us valuable information but also gave false positive results.

The physiology of the docking software

Docking is all about posing and scoring. Posing means depicting molecular geometric compatibility in a 3D space whereas scoring is to calculate simulative reaction free energy and predicting the binding affinity of the molecules. Docking is more probable if the molecules are geometrically favorable, has negative free energy and high affinity.

The inputs of the docking software are 3D x-ray crystallography or nmr spectroscopy images of interacting molecules and the output is the score function result and final geometric shape.

Of course the crystal image is not how the molecule behaves or does not show its’ all possible configurations. One can say, the crystal image is the snapshot of the molecule.

Prediction of protonation in certain pH environments is one of the most important calculations that the computer must address.

The problems

Imperfect x-ray crystallography or nmr spectroscopy images.

Challenge to differentiate O, N or double bonded carbon atoms in crystallography.

Low density images

Xray structures don’t have information about protonation of O or N atoms.

The challenge of chemistry itself.

The 360 degree rotating nature of single C-C bonds

Tautomerism

Pseudorotation

Unsatisfied hydrogen bonds vs hydrophobicity

Protonation

Limitations of computers

Insufficient computer power to analyze all the conformational changes

Complexity of H2O-water molecules.

Q & A

How does a software deal with some of the problems of imperfect crystallography images, the nature of chemistry and the limitations of computer power?

> You can use prediction tools for most of the situations including rotations, tautomers, protonations, side chain flips or water orientations.

> Crystallography problems might be solved by using multiple crystal structure if available.

> For torsional and rotational problems, you can split the molecule into pieces and try to fit into the pocket. First, the base portion docking construction is optimized and several possible solution are made. The next step is docking the 2nd part of the molecule. Again, several variations are made, but the variations should be continuous with the ligand base. This method is called incremental construction.

> Using triangles for the ligands’ head and tail sites and matching the proteins’ pocket with the donor - acceptor interaction is what the program does. After the possible solutions are found, the RMSD (root mean square deviation, basically a function of atomic distances) is calculated.

> For scoring or estimating the affinity, many different methods are being used. Force fields approach (has too many paramethers to be calculated, dG intermolecular bonds), Quantum mechanics, statistical approach (you must know some real interactions before), HYDE etc. It is a hot topic in bioinformatics.

[linusmeowpauling]

smiles when you choose to use instead of . . . . posted on Instagram - https://instagr.am/p/B-x0zHpjGh6/

[chemistry2019-blog]

Physical & Computational Chemistry

Chemistry deals with the changes which matter undergoes by the interaction of its various forms and in a broad sense studies the structure of matter by analysis and synthesis. Physics on the other hand, is concerned with the general properties of matter. (Kinetic, thermal, electrical, etc.) And with process in which matter suffers no chemical change. Physical Chemistry embraces both of the above problems viz., structure and properties of matter and provides a common ground between the two sister’s sciences. Besides physical chemistry endeavors to penetrate more deeply into the structure of atoms and molecules and their different states of aggregation. It also studies the physical characteristics of chemical reactions with respect to electrical, thermal, kinetic, photo-chemical and such other properties.

It also provides the basis of modern methods of analysis, the determination of structure, and the elucidation of the manner in which chemical reactions occur. To do all this, it draws on two of the great foundations of modern physical science, thermodynamics and quantum mechanics.

Join us at the conference, log on to Chemistry World 2019

[kris-ether]

Me giving my talk at Cafe Scientifique tonight @mse_sheffield @theuniversityofsheffield #sciencegoth #science #chemistry #materialscience #computationalchemistry (at Showroom Cafe Bar Sheffield)

[eurofinsadvinus]

Thinking about accelerating and optimizing your drug discovery program? Connect with our experts, who will be able to assist with all your requirements and provide solutions to ensure quality. We provide high quality and cost-effective discovery chemistry services from target validation to clinical candidacy including complete support on molecular modelling. These services are offered both on a full-time-equivalent basis and fee-for-service model. The services include hit and lead identification followed by candidate optimization, complemented by process and scale-up chemistry. The discovery chemistry is also offered in combination with discovery biology services as a part of lead optimization, all geared towards clinical candidate identification. Follow the link for more details - https://lnkd.in/gegWdPwV

[alishaaishu2000]

Molecular Dynamics

Molecular Dynamics (MD) is a computational simulation technique used to study the physical movements of atoms and molecules. By solving equations of motion, MD allows researchers to explore the dynamic behavior of molecular systems over time, providing insights into their structural, thermodynamic, and kinetic properties. Applications span a wide range of fields, including drug design, materials science, biochemistry, and nanotechnology, making it a cornerstone in computational chemistry and molecular biology.

International Chemistry Scientist Awards

Website: chemistryscientists.org

Contact us: contact@chemistryscientist.org

Nominate  now: https://chemistryscientists.org/award-nomination/?ecategory=Awards&rcategory=Awardee

#sciencefather#researchawards#Professor,#Lecturer,#Scientist,#Scholar,#Researcher#MolecularDynamics #ComputationalChemistry #Simulations #MolecularModeling #DrugDiscovery #MaterialsScience #Biophysics #StructuralBiology #AtomisticSimulations #Nanotechnology

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[cresset-group]

Blaze used in discovery of allosteric modulators of the high affinity choline transporter

Blaze helped scientists from Pfizer, Neusentis, Nanion Technologies, and Kissei Pharmaceutical Company identify nine active small molecules that modulate CHT.

http://www.cresset-group.com/2017/03/blaze-used-in-discovery-of-allosteric-modulators-of-the-high-affinity-choline-transporter/

[adelle2807]

Feels so blissful hahahah reward yourself lah #fypthesisAkot 😜 selamanyaaa #computationalchemistry #kahkah (at Mr.Dakgalbi)

[aldemaroromero]

Greer Podcast Video about the science of computational chemistry

[eurofinsadvinus]

We offer molecular modeling and computational chemistry services to help advance your drug discovery efforts. Our team has expertise across multiple therapeutic areas. To know more follow the link - https://lnkd.in/eKvx9JP8

[alishaaishu2000]

Molecular chemistry

Molecular chemistry is a branch of chemistry focused on the study, manipulation, and design of molecules. It encompasses a broad spectrum of activities including molecular synthesis, characterization, and the understanding of chemical reactions at the molecular level. This field is pivotal in advancing knowledge in areas like drug discovery, material science, catalysis, and nanotechnology. Through innovative techniques and computational tools, molecular chemists unlock the secrets of molecular interactions, driving progress in healthcare, energy, and environmental sustainability.

International Chemistry Scientist Awards

Website: chemistryscientists.org

Contact us: contact@chemistryscientist.org

Nominate  now: https://chemistryscientists.org/award-nomination/?ecategory=Awards&rcategory=Awardee

 #sciencefather#researchawards#Professor,#Lecturer,#Scientist,#Scholar,#Researcher#MolecularChemistry #ChemicalReactions #MolecularDesign #SyntheticChemistry #DrugDiscovery #Nanotechnology #Catalysis #MaterialScience #SustainableChemistry #ComputationalChemistry #InnovativeScience #ChemistryResearch #ScienceAndTechnology #MolecularBiology #AdvancedChemistry

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[cresset-group]

April newsletter

Spark V10.4 released; New Spark databases; GUI tips and tricks; User Group Meetings; Recent news.

http://www.cresset-group.com/2016/04/april-2016-newsletter/