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HORTON (software)
An Overview on the Libxc Library of Density Functional Approximations
ADP-Ribose) Polymerase-1 Catalytic Pocket Using Autogrow4, a Genetic Algorithm for De Novo Design
Enforced Presentation of an Extrahelical Guanine to the Lesion Recognition Pocket of Human 8- Oxoguanine Glycosylase, Hogg1
The Dimer-Monomer Equilibrium of SARS-Cov-2 Main
REGISTER Further Information Or Reser Ground Will Be Broken Sunday, Jan
Cheminformatics for Genome-Scale Metabolic Reconstructions
Paweł Tecmer – Ph.D
Open Source Molecular Modeling
Trapping of an Heterometallic Unsaturated Hydride: Structure and Properties of the Ammonia Complex [Momncp(Μ-H)(Μ-Pph2)(CO)5(NH3)]
Quantum Mechanical Bespoke Force Fields for Computer-Aided Drug Design
Nwchem: Past, Present, and Future
Damage Nucleation from Repeated Dislocation Absorption at a Grain Boundary
Automated Docking Using a Lamarckian Genetic Algorithm and an Empirical Binding Free Energy Function
CONSIDERATION of GLYCOSIDIC TORSION ANGLE PREFERENCES and CH/Π INTERACTIONS in PROTEIN-CARBOHYDRATE DOCKING by Anita Karen Nive
In Virtual Reality Brandon K
The Curriculum Foundations Project
Softwarex Game-Engine-Assisted Research Platform for Scientific Computing (GEARS) in Virtual Reality
Machine Learning for Electronically Excited States of Molecules Arxiv:2007.05320V1 [Physics.Chem-Ph] 10 Jul 2020
Top View
Contents Supplementary Experimental Section
Ψk Scientific Highlight of the Month
Awards Convocation
ATP Modulates SLC7A5
Implementation of the QUBE Force Field for High-Throughput Alchemical
Synthesis, Structure-Property and Device Studies
S.A. Raja Pharmacy College Vadakkangulam-627 116
Pharmaceutical Data Mining Approaches and Appl
Molecular Dynamics Modeling of a Partially Saturated Clay-Water
Python for Structural Bioinformatics
Photoionizaion As a Probe of Ultrafast Molecular Dynamics a Dissertation
Automated Structure Generation for First-Principles Transition-Metal
Assemble-And-Match: a Novel Hybrid Tool for Enhancing Education And
4,5-Dimethoxy-2-Nitrobenzohydrazides and 1-(1-Benzylpiperidin-4-Yl)Ethan-1-Ones As Potential Antioxidant/ Cholinergic Endowed Small Molecule Leads
A QM/MM Derived Polarizable Water Model for Molecular Simulation
UNDERSTANDING the INTERACTION BETWEEN GRAIN BOUNDARIES and PRECIPITATES in Ni-Al USING MOLECULAR DYNAMICS
View of Chiral-Axial Project…………………………………
Identification of Potential Candidates for Drug Designing Against Klebsiella Pneumoniae
A Validated Molecular Docking Study of Lipid–Protein Interactions
The HANDE-QMC Project: Open-Source Stochastic Quantum
Nwchem User Documentation Release
End-To-End Differentiable Molecular Mechanics Force Field Construction
The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State up † ‡ ¶ § ◆ ¶ ◆ ¶ ◆ ¶ ◆ James S
Phd Thesis Is Not the Result of the Work of a Single Person
Structure–Activity Relationship of RGD-Containing Cyclic Octapeptide and Αvβ3 Integrin Allows for Rapid Identification of A
The Effect of Energy Minimization on the Molecular Docking of Acetone-Based Oxindole Derivatives
Big-Data-Driven Materials Science and Its FAIR Data Infrastructure
Octopus: a Tool for the Application of Time-Dependent Density Functional Theory”
Molecular Dynamics As a Means to Investigate Grain Size and Strain Rate Effect on Plastic Deformation of 316 L Nanocrystalline Stainless-Steel
Building Software with Ease
The ANI-1Ccx and ANI-1X Data Sets, Coupled-Cluster and Density
Open Source Molecular Modeling
Nanoscale Advances
Relationship Between Structure and Energy of Symmetric Tilt Grain Boundaries in Ag and Ni
Atomistic and Continuum Modeling of Mechanical Properties of Collagen: Elasticity, Fracture, and Self-Assembly