Schrodinger Suites Documentation and Tutorial آموزش و راهنمای کامل و جامع نرم افزار شرودینگر شیمی محاسباتی و شبیه سازی دینامیک مولکولی، علم مواد و دراگ دیسکاوری و طراحی دارو. یک منبع و پکیج اطلاعات و دستورالعمل‌های مربوط به نحوه استفاده از نرم‌افزار شرودینگر با قابلیت سرچ و جستجو شامل راهنمای کاربر، توضیحات بخش های مختلف نرم افزار، آموزش‌ها و ابزارها می باشد. مائسترو Maestro رابط کاربری گرافیکی (GUI) پلتفرم شرودینگر است. مستندات شامل راهنما، مرجع سریع، و همچنین راهنمای فضای کاری و ابزار به صورت گام به گام با اسکرین شات است.
بخش های مهم Schrodinger Suites Documentation and Tutorial
- کشف داروهای کوچک مولکولی Small Molecule Drug Discovery
- کشف داروهای بیولوژیک Biologics Drug Discovery
- علم مواد Materials Science
- نرم افزارها و ابزارها Applications
عناوین و مطالب پکیج آموزش نرم افزار شرودینگر
فهرست مطالب بخش Application
- Core Applications
- Glide
- Desmond
- FEP+
- IFD-MD
- Jaguar
- LigPrep
- LiveDesign
- MacroModel
- Pathfinder
- Phase
- Prime
- Shape Screening
- WaterMap
- Glide WS
- Other Applications
- Confgen Panel
- Epik
- Field-based QSAR
- PrimeX
- QikProp
- SiteMap
- Semiempirical Module
- AutoQSAR
- Automated Transition State Search
- AutoTS
- AutoTS: View Results Panel
- Physics-Based ADME/Tox
- Membrane Permeability Panel
- Amphiphilic Moment Panel
- P450 Site of Metabolism
- Perform Calculation Panel
- Examine Results Panel
- Core Hopping
- Ligand-Based Core Hopping Panel
- Isosteric Matching Panel
کاربرد کشف داروهای کوچک مولکولی SMDD Application Documentation
- Active Learning Glide
- ADME/Tox
- AutoQSAR
- CovDock (Covalent Docking)
- DeepAutoQSAR
- Desmond
- Epik Classic
- Epik
- FEP+
- Field-based QSAR
- Glide
- Glide WS
- IFD (Induced Fit Docking)
- IFD-MD
- Jaguar
- KNIME
- LigPrep
- MacroModel
- Macro-pKa
- Membrane Permeability Panel
- Mixed Solvent Molecular Dynamics (MxMD)
- Multiple Sequence Viewer (MSV)
- Phase
- PIPER (Command Line Instructions)
- Prime
- PrimeX
- Protein Preparation
- PyMOL
- QikProp
- QSite
- Quick Shape
- Shape Screening
- SiteMap
- Virtual Screening Workflow
- WaterMap
- XTB
آموزش‌های کشف داروهای کوچک مولکولی SMDD Tutorials
- Introduction to MD Trajectory Analysis with Desmond
- A Chemist’s Guide to Maestro
- Absolute Binding Free Energy Perturbation to Post-process Docking Results
- Approximating Protein Flexibility without Molecular Dynamics
- BACE1 Inhibitor Design Using Free Energy Perturbation
- Batch Homology Modeling Using the Multiple Sequence Viewer/Editor
- Building Homology Models with the Multiple Sequence Viewer/Editor
- Chimeric Homology Modeling Using the Multiple Sequence Viewer/Editor
- Computing Atomic Charges
- Conformational Analysis for Small Molecules Using MacroModel and ConfGen
- Covalent Docking for Virtual Screening and Pose Prediction
- Cross-docking with IFD-MD
- Defining QM and MM regions in QSite
- Designing Out Common ADMET Liabilities using Consensus IFD-MD
- Disulfide Bond Engineering
- Drug Development with Macrocycles
- Dynamic Relaxed Coordinate Scans
- Enumeration Tools for Library Design
- Evaluating Large Ligand Libraries with Active Learning Glide
- FEP Solubility
- Forming Protein-Ligand Interactions with the Ligand Designer
- Glide WS Evaluation of Hsp90 Ligands
- Heteromultimer Homology Modeling with the Multiple Sequence Viewer/Editor
- Homology Modeling of Protein-Ligand Binding Sites with IFD-MD
- Identifying Binding Site Requirements and Lead Optimization with WaterMap
- Identifying impactful mutations using FEP+ residue scanning
- Introduction to All-Atom Molecular Dynamics Simulations with Desmond
- Introduction to Geometry Optimizations, Functionals, and Basis Sets
- Introduction to Structure Preparation and Visualization
- Ligand Binding Pose Prediction for FEP+ using Core-Constrained Docking
- Ligand-based Screening for Ultra-Large Libraries with Quick Shape and the Hit Analyzer
- Ligand-Based Virtual Screening Using Phase
- Locating Transition States: Part 1
- Locating Transition States: Part 2
- Membrane-Bound FEP+ with A2A
- Modeling Receptor Binding in an Olfactory Protein
- NMR Spectra Prediction
- Obtaining Protein Free Energy Perturbation Thermostability Predictions for Single Point Mutations
- pKa Prediction with Macro-pKa
- pKa Predictions with Jaguar pKa
- Protein pKa Prediction with Constant pH Molecular Dynamics
- R-group Enumeration with the Materials Science Suite
- Rapid Screening of Chemical Libraries with GPU Shape
- Re-scoring Docked Ligands with MM-GBSA
- Rigid and Relaxed Coordinate Scans
- Small Molecule Membrane Permeability
- Structure-Based Virtual Screening Using Glide
- Structure-Based Virtual Screening Using Phase
- Target Analysis with SiteMap and WaterMap
- Training and Evaluating ADMET Models with DeepAutoQSAR
- Understanding and Visualizing Target Flexibility
- Using IFD-MD on a covalently-bound ligand
- Using IFD-MD on a Membrane-bound protein
- Vibrational Circular Dichroism (VCD)
- WaterMap-Guided Lead Optimization with the Ligand Designer
کاربرد کشف داروی بیولوژیک Biologics Application Documentation
- BioLuminate
- Desmond
- FEP+
- Mixed Solvent Molecular Dynamics (MxMD)
- Multiple Sequence Viewer (MSV)
- PIPER (Command Line Instructions)
- Prime
آموزش‌های علوم مواد Materials Science
- Activation Energies for Reactivity in Solids and on Surfaces
- Adsorption of Panthenol on Skin with All-Atom Molecular Dynamics
- Applying Barrier Potentials for Molecular Dynamics Simulations
- Atomic Layer Deposition
- Automated Dissipative Particle Dynamics (DPD) Parameterization
- Band Shape
- Beta Elimination Reactions
- Bond and Ligand Dissociation Energy
- Building a Carbohydrate Polymer
- Building a Coarse-Grained Polymer Model using Dissipative Particle Dynamics
- Building a Coarse-Grained Skin Model using Martini Force Field
- Building a Coarse-Grained Surfactant Model with Martini Force Field
- Building a Polymer-Polymer Interface Model
- Building a Semicrystalline Polymer
- Building and Manipulating Crystal Structures
- Building Solvated Systems
- Building, Equilibrating and Analyzing Amorphous Polymers
- Calculating Reaction Energetics for Molecular Systems
- Calculating Surfactant Tilt and Electrostatic Potential of a Bilayer System
- Calculating Transition Dipole Moments (TDM), TDM Distributions, and Order Parameter
- Calculating Voltage Curves of Spinel Intercalation Compounds
- Cheminformatics Machine Learning for Homogeneous Catalysis
- Cluster Analysis
- Computing Atomic Charges
- Crosslinking Polymers
- Crystal Morphology
- Cyclic Stress Strain
- Design of Asymmetric Catalysts with Automated Reaction Workflow
- Dielectric Properties
- Diffusion
- Disordered System Building and Molecular Dynamics Multistage Workflows
- Disulfide Bond Engineering
- Droplet Contact Analysis
- Dynamic Relaxed Coordinate Scans
- Electronic Structure Calculations of Bulk Crystals Using Quantum ESPRESSO
- Electroporation
- Elemental Enumeration
- Evaporation
- Excited State Analysis
- FEP Solubility
- Free Volume
- Genetic Optimization
- Glass Transition Temperature for Active Pharmaceutical Ingredients (API)
- Ibuprofen Cyclodextrin Inclusion Complexes with the Martini Coarse-Grained Force Field
- Introduction to Geometry Optimizations, Functionals, and Basis Sets
- Introduction to Materials Science Maestro
- Introduction to Multistage Quantum Mechanical Workflows
- Kinetic Monte Carlo (KMC) Charge Mobility
- Liquid Electrolyte Properties: Part 1
- Liquid Electrolyte Properties: Part 2
- Locating Transition States: Part 1
- Locating Transition States: Part 2
- Machine Learning for Formulations
- Machine Learning for Ionic Conductivity
- Machine Learning for Materials Science
- Machine Learning for Sweetness
- Machine Learning Property Prediction
- Meta Workflow
- Microkinetic Modeling
- Modeling Receptor Binding in an Olfactory Protein
- Modeling Surfaces
- Modeling the Formation and Decomposition of Nitrosamines
- Molecular Deposition
- Molecular Dynamics Descriptors for Machine Learning
- Molecular Dynamics Simulations for Active Pharmaceutical Ingredient (API) Miscibility
- Nanoreactor
- NMR Spectra Prediction
- Optoelectronics
- Optoelectronics Active Learning
- Organometallic Complexes
- Penetrant Loading
- Periodic Descriptors for Inorganic Solids
- pKa Prediction with Macro-pKa
- pKa Predictions with Jaguar pKa
- Polymer Descriptors for Machine Learning
- Polymer Electrolyte Analysis
- Polymer Property Prediction
- Python API for Materials Science Part 1: Working with Molecules
- R-group Enumeration with the Materials Science Suite
- Reaction Workflow for Polyethene Insertion
- Rigid and Relaxed Coordinate Scans
- Singlet Excitation Energy Transfer
- Singlet-Triplet Intersystem Crossing Rate
- Solid Electrolyte Interphase Calculations
- Surface Tension
- Thermal Conductivity
- Vibrational Circular Dichroism (VCD)
- Viscosity
آموزش‌های کشف داروی بیولوژیک Biologics Tutorials
- Antibody Visualization and Modeling in BioLuminate
- Batch Homology Modeling Using the Multiple Sequence Viewer/Editor
- Building Homology Models with the Multiple Sequence Viewer/Editor
- Chimeric Homology Modeling Using the Multiple Sequence Viewer/Editor
- Disulfide Bond Engineering
- Heteromultimer Homology Modeling with the Multiple Sequence Viewer/Editor
- Identifying impactful mutations using FEP+ residue scanning
- Introduction to BioLuminate and the Multiple Sequence Viewer/Editor
- Introduction to Protein Thermostability Prediction using Protein FEP+
- Liability Analysis for Biologics
- Obtaining Protein Free Energy Perturbation Thermostability Predictions for Single Point Mutations
- Peptide Modeling with BioLuminate
- Protein pKa Prediction with Constant pH Molecular Dynamics
- Sequence Annotation of Antibodies with the Multiple Sequence Viewer/Editor
کاربرد علوم مواد Materials Science Application
- AutoQSAR
- AutoTS
- DeepAutoQSAR
- Desmond
- Force Field Builder
- KNIME
- Macro-pKa
- Jaguar
- MS LiveDesign
- Mixed Solvent Molecular Dynamics (MxMD)
- Quantum Espresso
- QSite
- XTB
مشخصات آموزش نرم افزار شرودینگر
- حجم فایل فشرده: 2.20 گیگابایت
- زبان برنامه: انگلیسی
- راهنمای نصب: فارسی
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