Accurate QM/MM Molecular Dynamics for Periodic Systems in GPU4PySCF with Applications to Enzyme C...

Accurate QM/MM Molecular Dynamics for Periodic Systems in GPU4PySCF with Applications to Enzyme Catalysis  ACS Publications

Review: the Canon RF-S 7.8mm Spatial Lens on the EOS R7 by Iain Anderson - ProVideo Coalition - P...

Review: the Canon RF-S 7.8mm Spatial Lens on the EOS R7 by Iain Anderson - ProVideo Coalition  ProVideo Coalition

Does PM2.5 accelerate the firm evolution? Evidence from 800-mm isoline in China - ScienceDirect.com

Does PM2.5 accelerate the firm evolution? Evidence from 800-mm isoline in China  ScienceDirect.com

Design and Calibration of a Large-Scale 155-mm Split-Hopkinson Pressure Bar - ASCE Library

Design and Calibration of a Large-Scale 155-mm Split-Hopkinson Pressure Bar  ASCE Library

Cytogenetic risk stratification combined with minimal residual disease status influences the ther...

Cytogenetic risk stratification combined with minimal residual disease status influences the therapeutic outcome and prognosis of multiple myelomas  Nature

NepoIP/MM: Toward Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Mo...

NepoIP/MM: Toward Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects  ACS Publications

Physical analysis of high refractive index metamaterial-based radiation aggregation engineering o...

Physical analysis of high refractive index metamaterial-based radiation aggregation engineering of planar dipole antenna for gain enhancement of mm-wave applications  Nature

Multistate, Polarizable QM/MM Embedding Scheme Based on the Direct Reaction Field Method: Solvato...

Multistate, Polarizable QM/MM Embedding Scheme Based on the Direct Reaction Field Method: Solvatochromic Shifts, Analytical Gradients and Optimizations of Conical Intersections in Solution  ACS Publications

Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Anal...

Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis  ACS Publications

A Polarizable QM/MM Model That Combines the State-Averaged CASSCF and AMOEBA Force Field for Phot...

A Polarizable QM/MM Model That Combines the State-Averaged CASSCF and AMOEBA Force Field for Photoreactions in Proteins  ACS Publications

DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex - ACS Publications

DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex  ACS Publications

QM/MM-Based Energy Decomposition Analysis Method for Large Systems - ACS Publications

QM/MM-Based Energy Decomposition Analysis Method for Large Systems  ACS Publications

Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potent...

Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators  ACS Publications

Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Us...

Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators  ACS Publications

QM/MM Molecular Dynamics Simulations Revealed Catalytic Mechanism of Urease - ACS Publications

QM/MM Molecular Dynamics Simulations Revealed Catalytic Mechanism of Urease  ACS Publications

PyMM: An Open-Source Python Program for QM/MM Simulations Based on the Perturbed Matrix Method - ...

PyMM: An Open-Source Python Program for QM/MM Simulations Based on the Perturbed Matrix Method  ACS Publications

Catalytic Mechanism of the Serine Hydroxymethyltransferase: A Computational ONIOM QM/MM Study - A...

Catalytic Mechanism of the Serine Hydroxymethyltransferase: A Computational ONIOM QM/MM Study  ACS Publications

Efficient Free Energies from a Simplified Electrostatic Embedding QM/MM Approach Based on Electro...

Efficient Free Energies from a Simplified Electrostatic Embedding QM/MM Approach Based on Electrostatic Potential Fitted Operators  ACS Publications

QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics - ACS Publi...

QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics  ACS Publications

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase...

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase  ACS Publications

A self-octaplexing millimeter-wave antenna array for 5g fr2 spectrum - Nature

A self-octaplexing millimeter-wave antenna array for 5g fr2 spectrum  Nature

Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Prot...

Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein–Ligand Binding Affinities  ACS Publications

The dynamic chromosphere at millimeter wavelengths - Frontiers

The dynamic chromosphere at millimeter wavelengths  Frontiers

Analysis of the physical properties of spindle seeds for seed sorting operations - Nature

Analysis of the physical properties of spindle seeds for seed sorting operations  Nature

Diffusion limited hydration kinetics of millimeter sized salt hydrate particles for thermochemica...

Diffusion limited hydration kinetics of millimeter sized salt hydrate particles for thermochemical heat storage  ScienceDirect.com

Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus β-Glycosi...

Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus β-Glycosidase. A Combined MD and QM/MM Study  Frontiers

Signal distortions in circular dielectric waveguides at mm-wave frequencies - Cambridge Universit...

Signal distortions in circular dielectric waveguides at mm-wave frequencies  Cambridge University Press & Assessment

VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein–Ligand B...

VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein–Ligand Binding Free Energy Calculations  ACS Publications

Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics - ACS...

Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics  ACS Publications

Digestive Endoscopy | JGES Journal - Wiley Online Library

Digestive Endoscopy | JGES Journal  Wiley Online Library

Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric F...

Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations  ACS Publications

Joining the Effort to Make Sensor Sizes Less Confusing - PetaPixel

Joining the Effort to Make Sensor Sizes Less Confusing  PetaPixel

QM/MM Methods for Biomolecular Systems - Senn - 2009 - Angewandte Chemie International Edition - ...

QM/MM Methods for Biomolecular Systems - Senn - 2009 - Angewandte Chemie International Edition  Wiley Online Library

Offseason In Review: San Francisco Giants - MLB Trade Rumors

Offseason In Review: San Francisco Giants  MLB Trade Rumors

Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra ...

Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution  ScienceDirect.com

Multipath Effects in Millimetre-Wave Wireless Communication using Orbital Angular Momentum Multip...

Multipath Effects in Millimetre-Wave Wireless Communication using Orbital Angular Momentum Multiplexing  Nature

Unwieldy iPhone 16 Pro Max will drag Apple back into the fat camp - PhoneArena

Unwieldy iPhone 16 Pro Max will drag Apple back into the fat camp  PhoneArena

“Lethal Synthesis” of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling - Wiley ...

“Lethal Synthesis” of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling  Wiley Online Library

Dimensions (mm) and spectral sensitivity of the BPW21 photodiode (RS Components Ltd.). - research...

Dimensions (mm) and spectral sensitivity of the BPW21 photodiode (RS Components Ltd.).  researchgate.net

MSI Unveils the TORX 120 mm Case Fan - TechPowerUp

MSI Unveils the TORX 120 mm Case Fan  TechPowerUp

Figure 3. Effect of various metal ions (0.1 to 10 mM) on protease... - researchgate.net

Figure 3. Effect of various metal ions (0.1 to 10 mM) on protease...  researchgate.net

(PDF) Effect of wavelength and beam width on penetration in light-tissue interaction using comput...

(PDF) Effect of wavelength and beam width on penetration in light-tissue interaction using computational methods  researchgate.net

Association of fetal biparietal diameter with mode of delivery and perinatal outcome - Bardin - 2...

Association of fetal biparietal diameter with mode of delivery and perinatal outcome - Bardin - 2016  Wiley

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and const...

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints  Wiley Online Library

Figure 14. Pempheris hadra, holotype, SAIAB 187537, female, 118 mm SL,... - researchgate.net

Figure 14. Pempheris hadra, holotype, SAIAB 187537, female, 118 mm SL,...  researchgate.net