Search Results for "molecular electrostatic potential"
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Showing 34 open source projects for "molecular electrostatic potential"
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This program computes Density Derived Electrostatic and Chemical (DDEC) net atomic charges and atomic multipoles for periodic and nonperiodic systems. These chemically meaningful net atomic charges approximately reproduce the electrostatic potential.
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RetroScheme- Get Your Retrosynthesis
- RetroScheme is used for molecule sketching and retrosynthesis
RetroScheme was specifically designed to help Chemists in knowing potential starting material through retrosynthetic analysis. The App is basically a GUI wrapper for the library Aizynthfinder from Astrazeneca.. - The App is coupled with molecular sketching tool to sketch your compound - This was made to be easy for the user and can be used endlessly to assist in potential new drug synthesis -
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luscus
molecular editor and viewer
Luscus is the program for graphical display and editing of molecular systems. The program allows fast and easy building and/or editing different molecular structures, up to several thousands of atoms large. Luscus can also visualize dipole moments, normal modes, molecular orbitals, electron densities and electrostatic potentials. In addition, simple geometrical objects can be rendered in order to point out a geometrical feature or a physical quantity. ... -
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PyRx - Virtual Screening Tool
Virtual Screening software for Computational Drug Discovery
PyRx is a Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. PyRx enables Medicinal Chemists to run Virtual Screening from any platform and helps users in every step of this process - from data preparation to job submission and analysis of the results. While it is true that there is no magic button in the drug discovery process, PyRx includes docking wizard with easy-to-use user interface which makes... -
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We developed IBEIP, an intelligent and accurate tool for identifying B cell dominant epitope regions based on Ag-nAb complex crystal structures from PDB database. During epitope mapping, IBEIP analyzes four molecular interactions (van der Waals forces, buried surface area, hydrogen bonds, and electrostatic interactions) between antigen and antibody complexes to ensure accuracy. IBEIP uses a hierarchical iterative merging model to merge highly overlapping epitopes and identify the hot nAb binding region as the B cell dominant epitope region. ...
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Charmol
Program for molecular graphics
...Charmol allows for fine tuning of the final molecular design. -
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FSGSproteomics
Protepmics of Kidney biopsy tissues
...The Columbia classification stratifies FSGS into 5 variants: Collapsing, Tip, Cellular, Perihilar and NOS. Differences in their renal prognosis imply distinct underlying molecular mechanisms, which remain unclear. Objective: To investigate factors associated with the pathogenesis of FSGS and explore potential therapeutic targets. Methods: A total of 73 kidney biopsy tissues were analyzed by LC-MS/MS: FSGS (n=23), renal donors (n=14) as a healthy control group, and minimal change disease (n=15) and IgA nephropathy (n=21) as disease control groups. ... -
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...If you use MOLS 2.0 for publication, please cite - D. Sam Paul, N. Gautham, MOLS 2.0: software package for peptide modeling and protein–ligand docking, Journal of Molecular Modeling 22 (2016) 1–9. Publications related to MOLS 2.0: 1. Vengadesan, K. & Gautham, N. Enhanced sampling of the molecular potential energy surface using mutually orthogonal Latin squares: Application to peptide structures. Biophys. J. 84, 2897 (2003). 2. Arun Prasad, P. & Gautham, N. A new peptide docking strategy using a mean field technique with mutually orthogonal Latin square sampling. ...
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...It is found that GPR84Y370H variant promotes the expression of proinflammatory cytokines (TNF-α, IL-6, IL12B, IL-1β) and chemokines (CCL2, CCL5), as well as the activation of NF-κB signaling pathway. Conclusion: In conclusion, GPR84Y370H variant was identified though analysis for WES results of 20 DOR patients. The deleterious variant of GPR84 could be the potential molecular mechanism of non-age-related pathological DOR through its role in promoting inflammation. The findings of this study can be used as a preliminary research basis for the development of early molecular diagnosis and treatment target selection of DOR.
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HostDesigner
General purpose de novo molecular design software
Although many potential applications exist in chemistry and material science, software to allow the general application of de novo structure-based design methods in supramolecular chemistry was non-existent. To address this limitation we created HostDesigner, a code that builds and evaluates millions of molecules in minutes. This command line executable builds 3D molecular structures by covalently connecting user-defined input fragments with pre-computed hydrocarbon fragments from a library. ... -
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ParamIT
a Toolset for Molecular Mechanical Force Field Parameterization
ParamIT is a toolkit aiding the development of molecular mechanical force field parameterization of small, drag like, molecules within CHARMM general force field (CGenFF) protocol. The developed toolkit helps the researchers in following ways: 1) automating the creation of multiple input files for quantum and molecular mechanics programs, 2) automating the output analysis and 3) substitute the use of full MM programs with a faster specialized one. -
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AnharmoniCAOS
Cagliari-Orsay model for anharmonic molecular spectra in 2nd order PT
Given dynamical coefficients and/or derivatives of the ionic potential with respect to normal (harmonic) vibrational modes, compute anharmonic energies and electric dipole-permitted transitions and intensities using nearly-degenerate perturbation theory (i.e. properly accounting for Fermi and Darling-Dennison resonances). -
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The VPT2-screened PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis, vibrational perturbation theory and vibrational configuration interaction (VCI) algorithms, with VCI matrix elements chosen iteratively according to VPT2 energy contributions, across a range of significance thresholds. ...
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PyVCI
Vibrational configuration interaction code for simulating IR spectra
The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. ... -
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tabipb
A treecode-accelerated boundary integral Poisson-Boltzmann solver
TABI (treecode-accelerated boundary integral) solves the linear Poisson-Boltzmann equation. The solver employs a well-conditioned boundary integral formulation for the electrostatic potential and its normal derivative on the molecular surface, which is triangulated and the integral equations are discretized by centroid collocation. The linear system is solved by GMRES iteration and the matrix-vector product is carried out by a Cartesian terraced which reduces the cost from O(N^2) to O(N*logN), where N is the number elements. ... -
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MutAid
MutAid: Sanger and NGS based pipeline for mutation screening.
...It is capable of analyzing reads from multiple patients in a single run to create a list of potential disease causing base substitutions as well as deletions and insertions. MutAid has been developed for expert and non-expert users and supports four sequencing platforms (Sanger, Illumina, 454 and Ion Torrent) and five read mappers including BWA,TMAP, Bowtie,Bowtie2 and GSNAP and four variant callers -
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This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.
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ANT.Gaussian
Quantum transport code based on Gaussian03/09
...Straightforwad use of ANT.G include the computation of the zero-bias conductance (or, alternatively, the electrical current under an applied bias voltage) of a variety of nanoscale systems such as molecular bridges or simply metallic atomic contacts as those created with scanning tunneling microscope or break junction techniques. The use of ANT.G may also be naturally extended to the computation of scanning tunneling spectroscopy and the simulation of scanning tunneling and electrostatic force microscopy. -
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MDcore is an Open-Source library implementing the core functionality of a Molecular Dynamics engine. The engine is inherently multi-threaded and runs efficiently on multi-processor/multi-core shared-memory architectures.
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Protospacer
Rapid gRNA design and validation for CRISPR
Sign up to our mailing list at http://www.protospacer.com/contact.html. Protospacer allows researchers to build, analyze, and share their own database of CRISPR target-sites. This enables the development of custom libraries and helps to transfer the CRISPR technology to new organisms. Each Protospacer database is a simple catalogue of all possible Cas9 target-sites within a given FASTA sequence, i.e. all NGG/NAG sites. Protospacer then allows the user to sub-select targets from the... -
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Comparison of Cartesian Treecodes
Fortran code to compare particle-cluster and cluster-particle treecode
In molecular simulations it is sometimes necessary to compute the electric potential at M targets due to a disjoint set of N charged source particles. Direct summation is prohibitively expensive when M and N are large. We provide Fortran 90 code for two complementary treecode methods which reduce the cost. The standard particle-cluster treecode partitions the sources into an octree and applies a far-field approximation, while a recently developed cluster-particle treecode instead partitions the targets into an octree and applies a near-field approximation. ... -
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MIPGen
Simple Molecular Interaction Potential Generator in Python
Molecular Interaction Potential Generator MIPGEN is a python program that will calculate Molecular Interaction Potential grids over a given molecule, that could be either a protein or a small organic compound (drug). The output will be a series of grids with DX format (*.dx) that the user will be able to visualize using any Molecular visualization program like VMD, PyMol, Chimera... -
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The project devoted to develop LADY software. LADY is a abbreviation formed from LAttice DYnamics toolkit. The software is the semi-emperical program which aids to simulate the dynamical property of crystals within a selected potential function.
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OpenThermo
Statistical thermodynamics package
OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator approximation -
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