OneAngstrom – Page 147

How to Limit the Search Space for Faster Protein Docking in SAMSON Hex

One common challenge in molecular modeling is reducing protein docking times without compromising the quality of results. When you already have an idea of the binding site location, unconstrained searches can become unnecessary and slow. This blog post introduces a…

Avoid Email Chaos: A Better Way to Share Molecular Models and Results

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Collaborating on molecular modeling projects often involves exchanging simulation results, models, and notes with multiple colleagues. Unfortunately, sending files over email or juggling several cloud drives can quickly become chaotic: inconsistent versions, lost files, unclear permissions, and confusion over who…

Modeling Protein Replicas Faster with SAMSON’s Martinize2 Extension

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Creating coarse-grained models of large molecular systems often requires not one, but many replicas of the same protein. This is a common setup when studying aggregation, protein crowding, or behavior in complex environments. But preparing these systems—ensuring residue IDs don’t…

Quickly Select Molecules by Properties in SAMSON Using NSL

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If you’ve ever managed large molecular systems, you know how time-consuming it can be to manually identify and select specific molecules based on their features. Whether you’re isolating potential drug candidates, preparing a molecular visualization, or analyzing a biomolecular complex,…

Quickly Explore Molecular Variants by Replacing Substructures with the SMILES Manager

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A common challenge in molecular modeling is evaluating how small structural changes in a molecule impact properties like binding affinity or interaction patterns. This is particularly relevant in drug design, where exploring analogs can reveal promising candidates while eliminating ineffective…

How to Create Smooth Camera Zooms in Molecular Animations

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When preparing molecular animations, focusing on the right part of a system is essential to tell a clear and compelling visual story. However, achieving smooth and controlled zooming effects can be tricky. If you’re using SAMSON, the Dolly camera animation…

Making Molecular Trajectories Clearer with Play Reverse Path

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When studying complex biological systems and molecules in motion, scientists often rely on simulations that produce long trajectories. These trajectories help uncover how molecules transition between conformations, interact, and function. However, navigating and presenting these paths effectively can quickly become…

Filter Segments by Atom Types and Charges in SAMSON

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When designing or analyzing complex molecular systems, it’s often essential to isolate specific parts of a model based on chemical or structural properties. Yet, manually selecting these segments in a visual interface can be tedious — especially in large-scale molecular…

What Kind of Bond Is That? Matching Bond Types in NSL for Precise Molecular Queries

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When analyzing or designing molecular systems, one of the common challenges faced by computational chemists and molecular modelers is identifying specific bond types across large and complex structures. Whether it’s searching for aromatic rings, locating all amide bonds in a…

Getting Started with Interactive Simulations in SAMSON

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For those working in molecular modeling, one common challenge is understanding how computational models translate into actual behavior once simulations are enabled. Did the structural setup contain all necessary parameters? Is the simulation responding as expected when interacting with atoms…