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Kinetic PreProcessor
Wannier90 As a Community Code: New
Accelerating Molecular Docking by Parallelized Heterogeneous Computing – a Case Study of Performance, Quality of Results
Universid Ade De Sã O Pa
Development of Chemoinformatic Tools to Enumerate Functional Groups in Molecules for Organic Aerosol Characterization G
Open Chemoinformatic Resources to Explore the Structure, Properties and Chemical Space of Molecules
Development of an Atmospheric Chemistry Model Coupled to the PALM Model System 6.0: Implementation and First Applications
A Consistent Cheminformatics Framework for Automated Virtual Screening
Direct and Adjoint Sensitivity Analysis of Chemical Kinetic Systems With
Development of Chemoinformatic Tools to Enumerate Functional Groups in Molecules for Organic Aerosol Characterization
Development of an Atmospheric Chemistry Model Coupled to the PALM Model System 6.0: Implementation and first Applications Basit Khan1, Sabine Banzhaf2, Edward C
Organic Aerosol from the Oxidation of Biogenic Organic Compounds: a Modelling Study
Knowledge Acquisition from Chemical Computation-An Initiative Transfer
Revisiting the Proposition of Binding Pockets and Bioactive Poses for GSK-3Β Allosteric Modulators Addressed to Neurodegenerative Diseases
Applications of Molecular Modeling Techniques in the Design of Xanthine Based Adenosine Receptor Antagonists and the Development
Cloud Status & Long-Term Plans
Ab Initio Methods 268, 303, 304, 320, 327–333, 335–337 Ab
KPP-2.1 User's Manual
Methods to Improve Virtual Screening of Potential Drug Leads for Specific Pharmacodynamic and Toxicological Properties
Top View
GPU: Between Performance, Correctness and Sustainability
D6.2-1St Report of Open Calls and Integration Support
Model–Measurement Comparison of Functional Group Abundance in Α-Pinene and 1,3,5-Trimethylbenzene Secondary Organic Aerosol Formation
The New Comprehensive Atmospheric Chemistry Module MECCA R
KPP – a Software Environment for the Simulation of Chemical Kinetics
Modeling the Potential Impact of Climate Change on the Ecology in the Wooded Savannah of Nigeria
Nanobiotechnology in Energy, Environment, and Electronics
Customizing Scoring Functions in Molecular Docking
D7.1.2 Final Report on Applications Enabling
QUANTUM ESPRESSO: a Modular and Open-Source Software Project for Quantum Simulations of Materials
Downloaded by Clicking the “Download” Button (Figure 1C, and Figure S2B)
Wannier90 As a Community Code: New Features and Applications
LNCS 3993, Pp
Resatom System: Protein and Ligand Affinity Prediction Model Based on Deep Learning
Final Abstract Book for Posting.Pdf
QUANTUM ESPRESSO: a Modular and Open-Source Software Project for Quantum Simulations of Materials
Simulating Chemical Systems in Fortran90 and Matlab with the Kinetic Preprocessor KPP-2.1
Chemical Kinetics on Multi-Core SIMD Architectures
QUANTUM ESPRESSO: a Modular and Open-Source Software Project for Quantum Simulations of Materials
In-Silico Models for the Characterization of Compounds Interfering with Clinical Relevant ABC-Multidrug- Transporters“
The New Comprehensive Atmospheric Chemistry Module MECCA
Computational Studies on Druggable Targets of Mycobacterium Tuberculosis and Human Immunodeficiency Virus, and Identification of Potential Inhibitors
Atmospheric Chemistry- Aqueous Phase Chemistry
The Role of Highly Oxygenated Organic Molecules in the Boreal Aerosol-Cloud-Climate System
The Kinetic Preprocessor KPP-2.1