プログラム - 10月12日(木) : 東京コンファレンスセンター・品川

Time/Hall Hall A  ※Relay to Hall B
9:00 - 9:30 Registration
9:30 - 9:50

S001

Introducing VINAS’s solutions for the next generation of optimized design and operational improvements of CAE
Yasuhiko Fujikawa, President & CEO, VINAS Co., Ltd
9:50 - 10:50 Keynote Speech

S002

Current status and future possibilities of AI-based drug discovery
Professor Yasushi Okuno
Graduate school of Medicine and Faculty of Medicine, Kyoto University
Recently, HPC (High-Performance Computing) and AI (Artificial Intelligence) are giving high hopes of progress in the field of life science. The keynote speech covers the topic of possibilities of drug discoveries based on advanced computing technologies such as supercomputers and AI with a focus on studies conducted by an academic-industrial consortium headed by the speaker.
10:50 - 11:00 Break
Time/Hall Hall A
Pre/Post Processors and Open Source Solvers for CFD
Hall B
Optimized Design・Workflow Management.
Hall C
Molecular science and cloud computing
11:00 - 11:15

A101

VINAS’s CFD technical support and consulting service
Yoshiyuki Sawa,
Engineering Department 1, VINAS Co., Ltd.

B101

TURBOdesign Suite V6.3, and technical support and consulting at VINAS
Yukihiro Yamamoto,
Engineering Department 2, VINAS Co., Ltd.

C101

VINAS’s HPC technical services in high speed computing, system development, cloud computing, and AI
Kenji Morimoto, Project Development Department, VINAS Co., Ltd.
11:15 - 11:50

A102

The Latest Version (16.1) and VINAS Reporter Series/Plot Expert
Shuji Kondo, Ph.D.,
Engineering Department 1, VINAS Co., Ltd.

B102

Fan blade design using ADT’s TURBOdesign1 inverse code in combination with automatic optimization software
Mr. Tobias Sieger
CFD Engineer, aerodynamics & structural mechanics, ebm-papst St. Georgen GmbH & Co. KG

C102

K4, an in silico drug discovery application used with a supercomputer
Ma Biao, Ph.D.
Assistant Director, Research and Development Group for In Silico Drug Discovery, Foundation for Biomedical Research and Innovation (FBRI)
11:50 - 12:25

A103

FieldView Utilization to Extract Technical Knowledge for Large Scale Cascade Simulations
Dr. Naoki Tani
Manager, Aero Engine, Space & Defense Business Area, Research & Engineering Division, Advanced Technology Department, IHI Corporation

B103

Development of a turbofan for environmentally friendly air-conditioners
Mr. Toru Iwata
Technology and Innovation Center, DAIKIN INDUSTRIES, LTD.

C103

【Sponsor presentation】
Capacity increase of FOCUS supercomputer in 2017 and its usage and operation status
Dr. Takeshi Nishikawa
Supercomputing Professional and Chief Scientist, Promotion and Research Division, Public interest incorporated foundation, Foundation for Computational Science
12:25 - 13:45 Lunch & Demo
13:45 - 14:00

A201

High quality unstructured mesh generation by Pointwise V18 featuring T-REX
Yoshiyuki Sawa,
Engineering Department 1, VINAS Co., Ltd.

B201

VINAS Integrated Design Optimization Solution
Nobuyuki Suzuki,
Engineering Department 2 , VINAS Co., Ltd.

C201

Use of cloud computing and high-speed file transfer technology in engineering
Kenji Morimoto, Project Development Department, VINAS Co., Ltd.
14:00 - 14:35

A202

Pointwise and NASA’s CFD Vision 2030
Richard J Matus, Ph.D.
Executive Vice-President, Pointwise, Inc.

B202

Integrated continuum mechanics solver CUBE for the next generation of CAE
Professor Makoto Tsubokura
Advanced Institute for Computational Science, RIKEN / Dept. of Computational Science, Graduate School of System Informatics, Kobe University

C202

【Sponsor presentation】
Introduction of High performance computing on Microsoft Azure
Shuichi Gojuki, Ph.D.
Cloud Solution Architect, Enterprise Cloud Architect Division Customer Success Unit, Microsoft Japan Co., Ltd.
14:35 - 15:10

A203

Sediment flow simulations around the river structures with complex geometries
Dr. Kazuyuki Ota
Research Engineer, Fluid Dynamics Sector, Central Research Institute of Electric Power Industry

B203

Expectations for an analysis workflow system under development for running on the K-computer
Professor Kenji Ono
Research Institute for Information Technology, Kyushu University

C203

Support services for data science and research on AI-based automatic tuning
Professor Katagiri Takahiro
Information Technology Center, Nagoya University
15:10 - 15:30 Break
15:30 - 15:45

A301

Introduction of open source CFD software HELYX®
Junichi Fukui, Ph.D.,
HELYX Group, Engineering Department 1, VINAS Co., Ltd.

B301

OCC-Expert/Sculptor V3.8(the latest version) and technical trend for shape optimization
Yukihiro Yamamoto,
Engineering Department 2, VINAS Co., Ltd.

C301

Introduction of high-performance computing consulting service
Kazuhiro Hashiba,
Project Development Department, VINAS Co., Ltd.
15:45 - 16:20

A302

HELYX® v3: Cloud-enabled Open-source CFD for Enterprise
Mr. Francisco Campos,
Director of Operations, ENGYS Ltd.

B302

Sculptor V3.8: Recent Enhancements to Sculptor’s Parametric Shape Deformation/Morphing, Shape Optimization, Shape Matching, and Back2CAD
Mark Dee Landon, Ph.D.
Chief Technical Officer, Optimal Solutions Software, LLC

C302

A Study of Seismic Behavior of Transmission Tower Foundations by 3D soil-structure coupled dynamic analysis - Enhanced by SMS-MF -
Dr. Yukio Tamari
Manager, Business Incubation Unit, Tokyo Electric Power Services CO.,Ltd.
16:20 - 16:55

A303

CFD in the building industry: How CFD has changed the way we design buildings
Mr.Stefano Capra
Associate Partner, Specialist Modelling Group, Foster + Partners

B303

Turbomachinery design Optimization under industrial time scales by TURBOdesign Optima and 3D inverse design Method
Professor Mehrdad Zangeneh
Managing Director, Advanced design Technology

C303

Recent activity of VINAS in computational molecular science
Yoshinobu Akinaga, Ph. D.,
High Speed Computation Technology Group, Project Development Department, VINAS Co., Ltd.
16:55 - 17:10 Break
17:10 - 17:45

A401

Improving the efficiency of CFD analysis environment using HELYX® v2.5.0
Mr. Hiroyuki Tachibana
Assistant Chief Engineer, Automobile Development Division AD4, Honda Access Corporation

B401

Multiobjective design exploration software CHEETAH
Associate Professor Akira Oyama
Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency

C401

Illustrative examples of combination of computational chemistry and machine learning
Professor Yuji Mochizuki
School of Science, Rikkyo University
17:45 - 18:20

A402

【Special Speech】
Accelerating the speed of a large-scale turbulent flow program FFB, and development of a direct turbulent analysis program FFX based on the Lattice Boltzmann method
Professor Chisachi Kato
Institute of industrial Science, The University of Tokyo

B402

Simultaneous Design Optimization of Multiple Car Structures Using Cheetah
Mr. Takehisa Kohira
Assistant Manager, Advanced Human Vehicle Research Field, Technical Research Center, Mazda Motor Corporation

C402

Molecular dynamics software “GENESIS” for accelerate drug discovery
Dr. Yuji Sugita
Team leader, Computational Biophysics Research Team, RIKEN Advanced Institute for Computational Science
18:20 - 18:30

E403

Closing Speech
Yasuhiko Fujikawa, President & CEO, VINAS Co., Ltd
18:30 - 20:00 Reception Party
A fantastic opportunity for sharing and exchanging information with each other.
-Venue: Tokyo Conference Center Shinagawa – 5th floor foyer[in front of the grand hall]-
*Please notify your attendance at the time of registration.

-Please note the program may change without prior notice.
-Company and product names are trademarks or registered trademarks.

A101

Hall A  11:00 - 11:15

VINAS’s CFD technical support and consulting service

FieldView

HPC FieldView

Pointwise

HELYX®

Yoshiyuki Sawa, Engineering Department 1, VINAS Co., Ltd.

VINAS provides various services including CFD mesh generation, visualization of analysis results, CFD analyses based on open source solvers, technical support and consulting for efficiency improvement in design optimization, automated systems development and workflow structures. We support our users from various angles. This session covers an overview of our support services, consulting and development, as well as actual examples of them will be presented.

A102

Hall A  11:15 - 11:50

The Latest Version (16.1) and VINAS Reporter Series/Plot Expert

FieldView

HPC FieldView

Shuji Kondo, Ph.D.,
Engineering Department 1, VINAS Co., Ltd.

New features such as MP4 video export and VTK reader have been available in FieldView 16.1, making it more convenient and easy to use. VINAS Reporter Series and Plot Expert which are the add-on programs for FieldView will also be introduced at the presentation.

A103

Hall A  11:50 - 12:25

FieldView Utilization to Extract Technical Knowledge for Large Scale Cascade Simulations

FieldView

Pointwise

UPACS

In-house Solvers

Dr. Naoki Tani
Manager, Aero Engine, Space & Defense Business Area, Research & Engineering Division, Advanced Technology Department, IHI Corporation

In the research and development of high-performance jet engines, it is becoming more important to draw useful insights from CFD analysis results than just performing visualization of them. The presentation covers IHI’s approach in use of various evaluation features of FieldView in order to gain highly valuable technological insights.

A201

Hall A  13:45 - 14:00

High quality unstructured mesh generation by Pointwise V18 featuring T-REX

Pointwise

Yoshiyuki Sawa, Engineering Department 1, VINAS Co., Ltd.

Pointwise V18 is applied to improve the mesh generation and the accuracy of CFD, featuring new T-REX wit tri/quad hybrid surface mesh and tet/hex boundary mesh. The updated information of Pointwise V18 and the technical support, training anf consultancy at VINAS will be presented and demonstrated.

A202

Hall A  14:00 - 14:35

Pointwise and NASA’s CFD Vision 2030

Pointwise

Richard J Matus, Ph.D.
Executive Vice-President, Pointwise, Inc.

In 2014, NASA commissioned the CFD Vision 2030 Study to forecast software and hardware needed for optimal CFD analyses by the year 2030. This presentation will detail Pointwise efforts towards developing meshing technologies needed to reach these ambitious goals.

A203

Hall A  14:35 - 15:10

Sediment flow simulations around the river structures with complex geometries

Pointwise

Dr. Kazuyuki Ota
Research Engineer, Fluid Dynamics Sector, Central Research Institute of Electric Power Industry

By targeting complex geometries river structures (such as a dam), we developed a technology to perform 3D analysis of the transportation of water and sediment and changes in geometries of water surface and river beds. By simulating complex geometry using hybrid mesh, it allows both high accuracy and usability analysis.

A301

Hall A  15:30 - 15:45

Introduction of open source CFD software HELYX®

HELYX®

FieldView

Pointwise

CCNV

AWS

Azure

Junichi Fukui, Ph.D.,
HELYX Group, Engineering Department 1, VINAS Co., Ltd.

HELYX® is OpenFOAM®-based CFD software with user-friendly GUI for variety of CFD work in company. We will introduce overview of HELYX® and our technical support and consulting service.

A302

Hall A  15:45 - 16:20

HELYX® v3: Cloud-enabled Open-source CFD for Enterprise

HELYX®

Mr. Francisco Campos,
Director of Operations, ENGYS Ltd.

In this presentation, we describe the new client-server framework available in HELYX® v3 to enable remote connections to HPC resources and cloud-based computing platforms for performing CFD simulations. The client-server provides the user with an accessible interface to interactively mesh, set-up, solve and post-process CFD models using the GUI, while the data resides safely on the remote machine to minimise the risks associated with data transfers between different locations. The open-source nature of the advanced CFD utilities and solvers delivered with HELYX® also provides a highly flexible and cost-effective solution for making efficient use of HPC resources available on-demand, all without the burden of complicated and expensive license systems.

A303

Hall A  16:20 - 16:55

CFD in the building industry: How CFD has changed the way we design buildings

HELYX®

Mr.Stefano Capra
Associate Partner, Specialist Modelling Group, Foster + Partners

More affordable and faster computing resources have made CFD available to a wider range of industries. The talk will focus on the building industry and describe, through a series of practical examples, how CFD can be efficiently integrated in the design process.

A401

Hall A  17:10 - 17:45

Improving the efficiency of CFD analysis environment using HELYX® v2.5.0

HELYX®

FieldView

Mr. Hiroyuki Tachibana
Assistant Chief Engineer, Automobile Development Division AD4,
Honda Access Corporation

We are planning to improve efficiency of analysis computing environment, by transferring external aerodynamic computing (calculation of ΔCD with "RANS steady-state") which is using commercial solver in operation for mass production development, to computing system using HELYX® v 2.5.0 (to utilize pre-post workstation's down-time at night).

A402

Hall A  17:45 - 18:20

【Special Speech】
Accelerating the speed of a large-scale turbulent flow program FFB, and development of a direct turbulent analysis program FFX based on the Lattice Boltzmann method

FFX

FrontFlow/blue

FieldView

Pointwise

Professor Chisachi Kato
Institute of industrial Science, The University of Tokyo

With improvement of super-computers, engineering application of Large Eddy Simulation (LES) with several hundred billions of grids scale has been made possible, and replacement of experiments in wind tunnels and water tanks with such simulations is becoming a real possibility. However, there are some issues to be solved before we can put such kind of large scale analyses into practice. In this presentation, I will cover the advancing research and development of how to solve these issues with the speed and functionality of FFB improvements, the developing plan and current developing stage of a new code for FFX based on LBM.

B101

Hall B  11:00 - 11:15

TURBOdesign Suite V6.3, and technical support and consulting at VINAS

TURBOdesign Suite

Yukihiro Yamamoto,
Engineering Department 2, VINAS Co., Ltd.

The latest version of TURBOdesign Suite presents the improved relation among the modules and efficiency for turbomachinery design. The outline of TURBOdesign Suite V6.3 and technical support, training and consulting service at VINAS will be presented.

B102

Hall B  11:15 - 11:50

Fan blade design using ADT’s TURBOdesign1 inverse code in combination with automatic optimization software

TURBOdesign Suite

STAR-CCM+

Mr. Tobias Sieger
CFD Engineer, aerodynamics & structural mechanics,
ebm-papst St. Georgen GmbH & Co. KG

TURBODesign1 is used as the core component in several fully automated workflows for incompressible fan blade geometry generation. The implemented workflows, featuring different software solutions for automatic optimization, are presented. It is found in particular that the TD1 internal parameters match well with integral values obtained from high-fidelity CFD solutions.

B103

Hall B  11:50 - 12:25

Development of a turbofan for environmentally friendly air-conditioners

TURBOdesign Suite

STAR-CCM+

Mr. Toru Iwata
Technology and Innovation Center, DAIKIN INDUSTRIES, LTD.

We achieved significant improvement of efficiency of a turbofan used for indoor units of air-conditioners by using TURBOdesign-1 in the design process.

B201

Hall B  13:45 - 14:00

VINAS Integrated Design Optimization Solution

iDIOS

DAKOTA

OCC-Expert

Sculptor

Nobuyuki Suzuki,
Engineering Department 2 , VINAS Co., Ltd.

We are offering the optimization design using DAKOTA from 2012, in response to the increasing demand for multi-object optimization design. VINAS integrate JAXA developed multipurpose design exploration tool CHEETAH and RIKEN developed CAE process automation tool WHEEL as “Integrated Design Optimize System (iDIOS)” and introduce them at this lecture.

B202

Hall B  14:00 - 14:35

Integrated continuum mechanics solver CUBE for the next generation of CAE

CUBE

DAKOTA

FieldView

Professor Makoto Tsubokura
Advanced Institute for Computational Science, RIKEN / Dept. of Computational Science, Graduate School of System Informatics, Kobe University

CUBE is an integrated simulation framework which applies a data structure based on hierarchical Cartesian grids to phenomena of fluid, structural, chemical resistance and acoustics in an integrated manner. It is currently under development and will realize the next generation of CAE, including real-time/real-world simulations and optimization, which will be discussed in this presentation.

B203

Hall B  14:35 - 15:10

Expectations for an analysis workflow system under development for running on the K-computer

WHEEL

Professor Kenji Ono
Research Institute for Information Technology, Kyushu University

In the fields of drug discovery and material science, there are increased demands for large-scale and highly efficient capacity computing based on a supercomputer in order to search for substances having specific features from among enormous amount of candidate substances. The presentation covers main functions of a workflow system which is now being developed by RIKEN and Kyushu University for running on a supercomputer, as well as its development plans.

B301

Hall B  15:30 - 15:45

OCC-Expert/Sculptor V3.8(the latest version) and technical trend for shape optimization

OCC-Expert

Sculptor

Yukihiro Yamamoto,
Engineering Department 2, VINAS Co., Ltd.

The newest information for the latest version of Sculptor V3.8, the shape optimization system using Mesh/Geometry morphing, will be shown in the session, and then technical trend of shape optimization in our service/solition on design optimization will also be shown.

B302

Hall B  15:45 - 16:20

Sculptor V3.8: Recent Enhancements to Sculptor’s Parametric Shape Deformation/Morphing, Shape Optimization, Shape Matching, and Back2CAD

OCC-Expert

Sculptor

Pointwise

FLUENT

STAR-CCM+

OpenFOAM®

Mark Dee Landon, Ph.D.
Chief Technical Officer, Optimal Solutions Software, LLC

Recent enhancements to all aspects of Sculptor’s capabilities and features will be reviewed. Exciting real world examples will be shown from Sculptor users such as Cummins, Harley-Davidson, Pratt-Whitney, and others. Exciting new Shape Matching examples that help analyze the CFD/FEA of as-built parts without re-CAD or re-meshing.

B303

Hall B  16:20 - 16:55

Turbomachinery design Optimization under industrial time scales by TURBOdesign Optima and 3D inverse design Method

TURBOdesign Suite

Professor Mehrdad Zangeneh
Managing Director, Advanced design Technology

TURBOdesign optima is the one of the module of TURBOdesign Suite, the integrated turbomachinery design package, and optimize and improve the performance with DoE, RSM and GA. The outline of TURBOdesign optima and its case studies will be presented.

B401

Hall B  17:10 - 17:45

Multiobjective design exploration software CHEETAH

CHEETAH

FieldView

Pointwise

Associate Professor Akira Oyama
Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency

ISAS/JAXA has developed multiobjective design exploration software CHEETAH under the strategic programs for innovative research (SPIRE) "Industrial Innovation." The presentation gives an overview of the software and its application examples in the field of space science.

B402

Hall B  17:45 - 18:20

Simultaneous Design Optimization of Multiple Car Structures Using Cheetah

CHEETAH

LS-DYNA

MSC Nastran

Mr. Takehisa Kohira
Assistant Manager, Advanced Human Vehicle Research Field, Technical Research Center, Mazda Motor Corporation

It is possible to explore Pareto frontier between objective functions efficiently even under conditions of real-world optimization problem of large scale variables with many constraint conditions using CHEETAH, a multi-objective evolutional computational algorithm.

C101

Hall C  11:00 - 11:15

VINAS’s HPC technical services in high speed computing, system development, cloud computing, and AI

CCNV

High-Speed Calculation

自動化

Kenji Morimoto, Project Development Department, VINAS Co., Ltd.

VINAS provides technical services such as development of high-speed linear solvers and cloud computer utilization support systems, consultation in high-speed computation, and automation of design processes. The presentation gives an overview of our technical services based on R&D related to supercomputers and HPCs, including the latest technologies in cloud computing and AI.

C102

Hall C  11:15 - 11:50

K4 an in silico drug discovery application used with a supercomputer

CCNV

Ma Biao, Ph.D.
Assistant Director, Research and Development Group for In Silico Drug Discovery,
Foundation for Biomedical Research and Innovation (FBRI)

K4 is a GUI-based drug discovery application developed by the Foundation for Biomedical Research and Innovation. It enables researchers who are not familiar with computational technology to perform sophisticated drug discovery computations fairly easily.

C103

Hall C  11:50 - 12:25

【Sponsor presentation】
Capacity increase of FOCUS supercomputer in 2017 and its usage and operation status

FOCUS

CCNV

Dr. Takeshi Nishikawa
Supercomputing Professional and Chief Scientist, Promotion and Research Division, Public interest incorporated foundation, Foundation for Computational Science

FOCUS supercomputer has been enhanced with 14 additional nodes (two of which are provided with a NVIDIA Tesla P100) in F system and 136 additional nodes in H system in the previous year, and 12 additional nodes in F system in 2017. As a result, general purpose double-precision floating point computational capacity of F and H systems has reached 57.8 TFLOPS, which is 215% of the total of A, B and C systems (26.8 TFLOPS) introduced in March 2013, and 113% of D and E systems (51.2 TFLOPS) introduce in January 2016. Details of the latest enhancements, usage and operation status, and the ways it has been utilized will be presented.

C201

Hall C  13:45 - 14:00

Use of cloud computing and high-speed file transfer technology in engineering

CCNV

Kenji Morimoto, Project Development Department, VINAS Co., Ltd.

VINAS provides HPC cloud solutions that robustly support use and management of cloud computers and HPCs and improve efficiency of CAE workflows. Features provided by our solutions include job executions and high-speed file transfer on HPCs and integrated management of utilization information

C202

Hall C  14:00 - 14:35

【Sponsor presentation】
Introduction of High performance computing on Microsoft Azure

Azure

CCNV

Shuichi Gojuki, Ph.D.
Cloud Solution Architect, Enterprise Cloud Architect Division Customer Success Unit,
Microsoft Japan Co., Ltd.

Today, the resources to run an HPC large scale scientific computing are available when needed by using a cloud service. In this session we will introduce Microsoft Azure which has various instances with HPC technology, InfiniBand for between computational nodes, GPGPU, and so on.

C203

Hall C  14:35 - 15:10

Support services for data science and research on AI-based automatic tuning

CCNV

CCNV-C3

FieldView

Professor Katagiri Takahiro
Information Technology Center, Nagoya University

Information Technology Center, Nagoya University launched support services for data science in 2016. First of this presentation, an overview of actual examples for tools that are adopted for this service are explained. Second, a topic of our research on automatic performance tuning for numerical libraries will be presented. The research is aimed to automate tuning skills of experts by utilizing a spotlighted technology of deep learning.

C301

Hall C  15:30 - 15:45

Introduction of high-performance computing consulting service

High-Speed Calculation

SMS

Kazuhiro Hashiba,
Project Development Department, VINAS Co., Ltd.

We will introduce our HPC consulting service which is based on the development experience of the high-speed and robust matrix solver SMS over the years

C302

Hall C  15:45 - 16:20

A Study of Seismic Behavior of Transmission Tower Foundations by 3D soil-structure coupled dynamic analysis - Enhanced by SMS-MF -

FLIP ROSE 3D

SMS-MF

High-Speed Calculation

Dr. Yukio Tamari
Manager, Business Incubation Unit, Tokyo Electric Power Services CO.,Ltd.

The 11 March 2011 earthquake caused transmission lines between transmission towers to contact with each other due to the earthquake motion. In order to understand the mechanism of this phenomenon, we performed a 3D soil-structure dynamic effective stress analysis of transmission tower foundations. We used SMS-MF in the 3D analysis program to speed-up the calculation.

C303

Hall C  16:20 - 16:55

Recent activity of VINAS in computational molecular science

High-Speed Calculation

ABINIT-MP

NTChem

GENESIS

Yoshinobu Akinaga, Ph. D., High Speed Computation Technology Group, Project Development Department, VINAS Co., Ltd.

We present our activity in the field of computational molecular science. Recent works on developing molecular science applications for quantum chemistry calculation as well as molecular dynamics simulation, collaborating with academic institutes, will be introduced.

C401

Hall C  17:10 - 17:45

Illustrative examples of combination of computational chemistry and machine learning

ABINIT-MP

High-Speed Calculation

OCTA

Professor Yuji Mochizuki
School of Science, Rikkyo University

We have been developing a fragment molecular orbital (FMO) program ABINIT-MP and promoting the related applications including coarse-grained simulations. In addition, we are now introducing machine learning technologies. Details of these activities will be discussed in the presentation.

C402

Hall C  17:45 - 18:20

Molecular dynamics software “GENESIS” for accelerate drug discovery

GENESIS

High-Speed Calculation

Q-Chem

Gaussian

Molpro

Dr. Yuji Sugita
Team leader, Computational Biophysics Research Team, RIKEN Advanced Institute for Computational Science

We are developing a molecular dynamics software called GENESIS. It was originally developed for analyzing large scale biomolecule dynamics on a super-parallel supercomputer such as K-computer, and is now capable of efficiently conducting various function analyses of biomolecules such as proteins thanks to addition of algorithms for replica-exchange molecular dynamics method, String method, and so on. Recently, we developed an algorithm to predict free energy of binding between a protein and a drug candidate compound, which is expected to accelerate drug discovery research.